Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Salts of 4-[(benzyl-amino)-carbon-yl]-1-methyl-pyridinium and iodide anions with different cation:iodine stoichiometric ratios.

ABSTRACT: The two iodide salts, 4-[(benzyl-amino)-carbon-yl]-1-methyl-pyridinium iodide-iodine (2/1), C₁₄H₁₅N₂O⁺·I^-·0.5I₂, I, and 4-[(benzyl-amino)-carbon-yl]-1-methyl-pyridinium triiodide, C₁₄H₁₅N₂O⁺·I₃ ^-, II, with different cation:iodine atoms ratios were studied. Salt I contains one cation, one iodide anion and half of the neutral I₂ mol-ecule in the asymmetric unit (cation:iodine atoms ratio is 1:2). Salt II contains two cations, one triiodide anion (I ₃ ^-) and two half triiodide anions (cation:iodine atoms ratio is 1:3). The NH group forms N-H⋯I hydrogen bonds with the I^- anion in the crystal of I or N-H⋯O hydrogen bonds in II where only triiodide anions are present.

SUBMITTER: Rudiuk VV

PROVIDER: S-EPMC8647746 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1-(4-Methyl-benzyl-ideneamino)pyridinium iodide.

Project description:The title compound, C(13)H(13)N(2) (+)·I(-), is a derivative of 1-amino-pyridinium iodide. The pyridine and benzene rings are oriented at a dihedral angle of 45.78 (3)°. In the crystal structure, weak inter-molecular C-H⋯I hydrogen bonds link the mol-ecules.

| S-EPMC2962133 | biostudies-literature

4-Cyano-1-methyl-pyridinium iodide.

Project description:In the crystal structure of the title compound, C(7)H(7)N(2) (+)·I(-), the cations form inversion-related dimers via weak pairwise C-H⋯N hydrogen bonds. In the dimers, the pyridinium rings are parallel to one another with their mean planes separated by a normal distance of ca 0.28 Å. Weak C-H⋯N inter-actions between adjacent dimers generate a layer lying parallel to (10-1). The remaining H atoms form C-H⋯I inter-actions, which link the layers into a three-dimensional structure.

| S-EPMC3414965 | biostudies-literature

2-Cyano-1-methyl-pyridinium iodide.

Project description:The cation in the title compound, C7H7N2 (+)·I(-), is planar (r.m.s. deviation for the nine fitted non-H atoms = 0.040 Å). The crystal packing is best described as undulating layers of cations and anions associated via C-H⋯I inter-actions.

| S-EPMC3793776 | biostudies-literature

1-Methyl-4-(1-methyl-1H-benzimidazol-2-yl)pyridinium iodide.

Project description:The cation of the title compound, C(14)H(14)N(3) (+)·I(-), is non-planar, the dihedral angle between the benzimidazole and the 1-methyl-pyridinium planes being 37.4?(2)°. The crystal structure is stabilized by weak ?-? stacking inter-actions, the centroid-centroid distances between 1-methyl-imidazole and benzimidazole planes being 3.678?(4)?Å.

| S-EPMC2980206 | biostudies-literature

1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]-pyridinium iodide.

Project description:In the title compound, C(17)H(20)NO(3) (+)·I(-), the cation exists in the E configuration. The pyridinium and benzene rings are close to coplanar, with a dihedral angle of 7.43?(12)° between them. The three meth-oxy groups of 2,4,5-trimeth-oxy-phenyl are essentially coplanar with the benzene plane, with C-O-C-C torsion angles of 1.0?(3), -1.9?(3) and 3.6?(3)°. A weak intra-molecular C-H?O inter-action generates an S(6) ring motif. In the crystal, the cations are stacked in columns in an anti-parallel manner along the a axis through ?-? inter-actions, with a centroid-centroid distance of 3.7714?(16)?Å. The iodide anion is situated between the columns and linked to the cation by a weak C-H?I inter-action.

| S-EPMC3011747 | biostudies-literature

2-[(E)-4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium iodide.

Project description:In the title compound, C(18)H(23)N(2) (+)·I(-), the cation exists in the E configuration with respect to the ethenyl C=C bond. The pyridinium and benzene rings are nearly coplanar, making a dihedral angle of 4.63 (7)°. The two ethyl groups of the diethyl-amino substituent point in opposite directions with respect to the benzene plane. In the crystal, the cation and the iodide anion are linked by a weak C-H⋯I inter-action. The cations are stacked in an anti-parallel manner along the a axis by a π-π inter-action with a centroid-centroid distance of 3.5262 (9) Å. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2983428 | biostudies-literature

(E)-1-Methyl-4-[2-(2-naphth-yl)vin-yl]pyridinium iodide.

Project description:In the title compound, C(18)H(16)N(+)·I(-), the cation is disordered over two orientations related by a 180° rotation about its long axis with occupancies of 0.554 (7) and 0.446 (7). Both disorder components exist in an E configuration. The dihedral angle between the pyridinium ring and the naphthalene ring system is 4.7 (6)° in the major disorder component and 1.6 (8)° in the minor component. In the crystal structure, centrosymmetrically related cations are stacked along the a axis, with significant π-π inter-actions between the pyridinium ring and the naphthalene ring system [centroid-centroid distance = 3.442 (9) Å]. The iodide ions are located between adjacent columns of cations. The cations are linked to the iodide ions by C-H⋯I inter-actions. Weak C-H⋯π inter-actions involving the methyl group are also observed.

| S-EPMC2969718 | biostudies-literature

4-Acetyl-pyridinium iodide.

Project description:In the title compound, C(7)H(8)NO(+)·I(-), N-H?I hydrogen bonding and ?-? stacking inter-actions [centroid-centroid distance = 5.578?(4)?Å] stabilize the structure.

| S-EPMC3006777 | biostudies-literature

5,10,15,20-Tetra-kis(1-methyl-pyridinium-4-yl)porphyrin tetra-iodide tetra-hydrate.

Project description:The asymmetric unit of the title compound, C(44)H(38)N(8) (2+)·4I(-)·4H(2)O, comprises two halves of non-equivalent cations of 5,10,15,20-tetra-kis-(1-methyl-pyridinium)porphyrin (with the full mol-ecule of each completed by the application of inversion symmetry), four charge balancing iodide anions and four water mol-ecules of crystallization (two water mol-ecules are fully occupied and four mol-ecules have a site occupancy of 50%). The porphyrin cations are arranged into supramolecular columns parallel to the b axis, mediated by π-π [centroid-centroid distance = 3.762 (4) Å] and C-H⋯π supra-molecular inter-actions [C⋯centroid distance = 3.522 (7) Å, C-H⋯centroid = 128°], leading to the formation of columns parallel to the b axis. The close packing leads to the presence of a one-dimensional channel filled with partially occupied water mol-ecules engaged in O-H⋯O and O-H⋯I hydrogen bonds.

| S-EPMC3238830 | biostudies-literature

4-[4-(4-Fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide-4-[3-(4-fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide (0.6/0.4).

Project description:The crystal structure of the title compound, C(16)H(16)FN(2)O(2) (+)·I(-), was determined as part of a study of the biological activity of isoxazolone derivatives as p38 mitogen-activated protein kinase (MAPK) inhibitors. The X-ray crystal structure of 4-[4-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide showed the presence of the regioisomer 4-[3-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide. The synthesis of the former compound was achieved by reacting 4-(4-fluoro-phenyl)-3-(4-pyridyl)isoxazol-5(2H)-one after treatment with Et(3)N in dimethyl-formamide, with iodo-methane. The unexpected formation of the regioisomer could be explained by a rearrangement occurring via aziridine of the isoxazolone compound. The regioisomers have site occupancies of 0.632 (4)/0.368 (4). The two six members rings make a dihedral angle of 66.8 (2)°.

| S-EPMC2915348 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data