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2,4-Diamino-6-methyl-1,3,5-triazin-1-ium nitrate.

ABSTRACT: In the title salt, C(4)H(8)N(5) (+)·NO(3) (-), a ring N atom of 2,6-diamino-4-methyl-triazine is protonated. Each anion is connected to three neighbouring cations by multiple N-H?O hydrogen bonds which, together with N-H?N contacts, generate a layer structure.

SUBMITTER: Fan Y

PROVIDER: S-EPMC2968528 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

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2,4-Diamino-6-methyl-1,3,5-triazin-1-ium nitrate.

Fan Ying Y You Wei W Qian Hui-Fen HF Liu Jian-Lan JL Huang Wei W

Acta crystallographica. Section E, Structure reports online 20090211 Pt 3

In the title salt, C(4)H(8)N(5) (+)·NO(3) (-), a ring N atom of 2,6-diamino-4-methyl-triazine is protonated. Each anion is connected to three neighbouring cations by multiple N-H⋯O hydrogen bonds which, together with N-H⋯N contacts, generate a layer structure. ...[more]

PMID: 21582160

Similar Datasets

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate.

Project description:The title compound, C(4)H(8)N(5) (+)·C(2)HO(4) (-), was obtained from the reaction of oxalic acid and 2,4-diamino-6-methyl-1,3,5-triazine. The protonated triazine ring is essentially planar with a maximum deviation of 0.035 (1) Å, but the hydrogen oxalate anion is less planar, with a maximum deviation of 0.131 (1) Å for both carbonyl O atoms. In the crystal, the ions are linked by inter-molecular N-H⋯O, N-H⋯N, O-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network. Weak π-π [centroid-centroid distance = 3.763 Å] and C-O⋯π inter-actions [O⋯centroid = 3.5300 (16) Å, C-O⋯centroid = 132.19 (10)°] are also present.

| S-EPMC3344586 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium tetra-fluoro-borate.

Project description:In the crystal structure of the title salt, C(4)H(8)N(5) (+)·BF(4) (-), centrosymmetrically related cations undergo base pairing via a pair of N-H?N hydrogen bonds, forming an R(2) (2)(8) ring motif. The cations and anions inter-act via N-H?F hydrogen bonds, generating supra-molecular layers parallel to ([Formula: see text]20), which are in turn linked into a three-dimensional network, forming rings of R(6) (6)(24) graph-set motif. The crystal structure is further stabilized by ?-? stacking inter-actions [centroid-centroid distance = 3.3361?(12)?Å].

| S-EPMC3201368 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium chloride.

Project description:In the title compound, C(4)H(8)N(5) (+)·Cl(-), a two-dimensional layer packing network is observed in which every chloride anion links three adjacent 2,4-diamino-6-methyl-1,3,5-triazin-1-ium cations by N-H?Cl hydrogen-bonding inter-actions, forming 12-membered and eight-membered hydrogen-bonded rings with graph-set motifs R(4) (4)(12) and R(3) (3)(8), respectively. In addition, N-H?N hydrogen bonds are found between adjacent cations, forming another type of eight-membered [R(2) (2)(8)] hydrogen-bonded ring.

| S-EPMC2984090 | biostudies-other

2,4-Diamino-6-methyl-1,3,5-triazine ethanol solvate.

Project description:The crystal structure of the title compound, C(4)H(7)N(5)·C(2)H(6)O, is determined by extensive hydrogen bonding. A sequence of dimeric associations, formed by N-H(amino)⋯N(ring), connects the triazine rings into a mol-ecular tape. Mol-ecules are linked into a supra-molecular structure by N-H⋯O and O-H⋯O hydrogen bonds. The asymmetric unit consists of two formula units.

| S-EPMC2960281 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazine methanol solvate.

Project description:The crystal structure of the title compound, C(4)H(7)N(5)·CH(4)O, is determined by an extensive network of hydrogen bonding. A sequence of centrosymmetric dimeric associations, formed by two different N-H(amino)⋯N(ring) hydrogen bonds, connects the triazine rings into a planar mol-ecular tape. The methanol solvent mol-ecules act as di-acceptors and mono-donors of hydrogen bonds and inter-link, almost perpendicularly, the hydrogen-bonded tapes into a three-dimensional structure.

| S-EPMC2915324 | biostudies-literature

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent.

Project description:The six-membered heterocyclic ring - 1,3,5-triazine and its derivatives have garnered a lot of attention because they're good bioactive herbicides, cancer agents, and other things. One such triazine derivative, 2,4-diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate (DMTHO), was produced in this work, and the structure was optimised using density functional theory's B3LYP functional and the basis set 6-31++G (d,p). Additionally, the chemical underwent in-depth research using molecular docking analysis, Hirshfeld, and density functional theory. The electron densities distribution in the atoms is provided by natural orbital analysis, which also characterises the chemical bonding and reaction behaviour of the compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs inside the molecule. Chemical reactivity traits including HOMO-LUMO energy gaps, softness, total energy, chemical hardness, electronic chemical potential, and electrophilicity of bioactive substances have all been subjected to analytical investigation. Total dipole moment (μ) and first-order hyperpolarizability (β) measurements for the investigated chemical indicate that DMTHO may exhibit microscopic nonlinear optical (NLO) behaviour with nonzero values. A quantitative description about intermolecular interactions in the produced crystal is provided by the Hirshfeld surface analysis. Further docking studies of the compound have been performed and the results reveals that the compound inhibit the breast cancer related protein - casein kinase (CK2) - and the possibility of developing as a potential anti breast cancer lead.

| S-EPMC9433678 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium tri-chloro-acetate monohydrate.

Project description:The asymmetric unit of the title mol-ecular salt, C4H8N5+·C2Cl3O2-·H2O, coomprises a 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium cation, a tri-chloro-acetate anion and a water mol-ecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water mol-ecule. The cations form centrosymmetric dimeric units through R22(8) N-H?N bond pairs and are extended into zigzag chains along the c-axis direction, also through similar cyclic R22(8) dual N-H?N hydrogen-bonding inter-actions. The water mol-ecule acts as a dual acceptor forming N-H?O hydrogen bonds between the amine groups of the cations, forming cyclic R23(8) motifs. The second H atom of the water mol-ecule also acts as a donor in an O-H?O hydrogen bond with the second carboxyl O atom, linking the chains along the b-axis direction. These interactions give rise to an overall three-dimensional supra-molecular structure. A Hirshfeld surface analysis was employed in order to study the inter-molecular inter-actions.

| S-EPMC6038629 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.

Project description:In the title mol-ecular salt, C9H10N5+·C7H7O3S-, the asymmetric unit consists of a 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl-benzene-sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of inter-molecular N-H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R22(8) graph-set notation. The inversion-related mol-ecules are further linked by four N-H⋯O inter-molecular inter-actions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R22(8), R42(8) and R22(8) ring motifs. The centrosymmetrically paired cations form R22(8) ring motifs through base-pairing via N-H⋯N hydrogen bonds. In addition, another R33(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N-H⋯O hydrogen bonds. The crystal structure also features weak S=O⋯π and π-π inter-actions. Hirshfeld surface and fingerprint plots were employed in order to further study the inter-molecular inter-actions.

| S-EPMC6072993 | biostudies-literature

Bis(2,4,6-triamino-1,3,5-triazin-1-ium) hydrogen phosphate trihydrate.

Project description:In the title hydrated mol-ecular salt, 2C(3)H(7)N(6) (+)·HPO(4) (2-)·3H(2)O, three of the O atoms of the hydrogen phosphate anion are disordered over two positions, with relative occupancies of 0.763?(1) and 0.237?(1). In the crystal, the components are linked by N-H?N, N-H?O and O-H?O hydrogen bonds.

| S-EPMC2980075 | biostudies-literature

3-Amino-5,6-dimethyl-1,2,4-triazin-2-ium nitrate.

Project description:In the title compound, C5H9N4 (+)·NO3 (-), the organic cations and the nitrate anions have both crystallographically imposed mirror symmetry and are linked via N-H⋯O hydrogen bonds, forming infinite chains running along the c-axis direction. The values of the N-O bond lengths [1.2256 (19)-1.2642 (18) Å] and O-N-O angles [118.39 (16)-121.64 (15)°] indicate that the nitrate anion exhibits a slightly distorted C3h geometry. The N atom of the NH2 group has sp (2) character.

| S-EPMC3684929 | biostudies-literature

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