Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Opipramol dihydro-chloride.

ABSTRACT: THE TITLE COMPOUND (SYSTEMATIC NAME:4-{3-[2-aza-tricyclo-[9.4.0.0(3,8)]penta-deca-1(15),3,5,7,11,13-hexaen-2-yl]prop-yl}-1-(2-hy-droxy-eth-yl)piperazine-1,4-diium dichloride), C(23)H(31)N(3)O(+)·2Cl(-), is the dihydro-chloride of a piperazine derivative bearing a bulky 3-(5H-dibenz[b,f]azepin-5-yl)propyl substituent. Protonation took place on both N atoms of the piperazine unit. The diaza-cyclo-hexane ring adopts a chair conformation. N-H?Cl, O-H?Cl and C-H?Cl hydrogen bonding as well as C-H?O contacts connect the components into a three-dimensional network in the crystal. Two C-H?? contacts are also observed.

SUBMITTER: Betz R

PROVIDER: S-EPMC3247396 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Opipramol dihydro-chloride.

Betz Richard R Gerber Thomas T Hosten Eric E Siddaraju Budanoor P BP Yathirajan Hemmige S HS

Acta crystallographica. Section E, Structure reports online 20111022 Pt 11

<h4>The title compound (systematic name</h4>4-{3-[2-aza-tricyclo-[9.4.0.0(3,8)]penta-deca-1(15),3,5,7,11,13-hexaen-2-yl]prop-yl}-1-(2-hy-droxy-eth-yl)piperazine-1,4-diium dichloride), C(23)H(31)N(3)O(+)·2Cl(-), is the dihydro-chloride of a piperazine derivative bearing a bulky 3-(5H-dibenz[b,f]azepin-5-yl)propyl substituent. Protonation took place on both N atoms of the piperazine unit. The diaza-cyclo-hexane ring adopts a chair conformation. N-H⋯Cl, O-H⋯Cl and C-H⋯Cl hydrogen bonding as well as ...[more]

PMID: 22220014

Similar Datasets

l-Alanylglycylhistamine dihydro-chloride.

Project description:In the title compound {systematic name: 4-[2-({N-[(2S)-2-ammonio-propano-yl]glyc-yl}amino)-eth-yl]-1H-imidazol-3-ium dichloride}, C(10)H(19)N(5)O(2) (2+)·2Cl(-), the pseudo-tripeptide l-alanyl-glycyl-histamine is protonated at both the terminal amino group and the histidine N2 atom. The resulting positive charges are neutralized by two chloride anions. In the crystal, the organic cation adopts a twisted conformation about the CH(2)-CH(2) bond of histamine and about the C-N bond in the main chain, stabilized by a short intra-molecular C-H?O contact. In the crystal, N(+)-H?O and N(+)-H?Cl(-) hydrogen bonds link the mol-ecules into infinite sheets parallel to the (100) plane. The stacking of these sheets along the a axis is supported by N(amide)-H?Cl(-) hydrogen bonds.

| S-EPMC3379473 | biostudies-literature

Fluphenazine dihydro-chloride dimethanol solvate.

Project description:In the title compound {systematic name: 1-(2-hy-droxy-eth-yl)-4-[3-(2-trifluoro-methyl-10H-phenothia-zin-10-yl)prop-yl]piperazine-1,4-diium dichloride dimethanol disolvate}, C(22)H(28)F(3)N(3)OS(2+)·2Cl(-)·2CH(3)OH, the dihedral angle between the planes of the two outer benzene rings of the tricyclic phenothia-zine system is 46.91 (13)°. The piperazine ring adopts a chair conformation. The crystal structure is stabilized by O-H⋯Cl, N-H⋯Cl, C-H⋯O, C-H⋯Cl and C-H⋯F hydrogen bonds and contacts.

| S-EPMC3343971 | biostudies-literature

1,3-Bis(4-tert-butyl-benz-yl)-4,5-dihydro-imidazolium chloride monohydrate.

Project description:In the title compound, C(25)H(35)N(2) (+)·Cl(-)·H(2)O, the imidazolidine ring adopts a twisted conformation, with a pseudo-twofold axis passing through the N-C-N carbon and the opposite C-C bond. The N-C-N fragment of the imidazolidine ring shows some degree of both double- and single-bond character due to partial electron delocalization. One of the tert-butyl groups is disordered over two conformations with occupancies of 0.714?(8) and 0.286?(8). In the crystal, O-H?Cl and C-H?O hydrogen bonds help to establish the packing.

| S-EPMC2968238 | biostudies-literature

4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

Project description:In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56?(12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H?O, N-H?Cl, O-H?Cl and O-H?O hydrogen bonds and by ?-? stacking inter-actions, with centroid-centroid distances of 3.7580?(14) and 3.7794?(14)?Å.

| S-EPMC3414298 | biostudies-literature

2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium chloride.

Project description:In the crystal structure of the title compound, C(4)H(8)N(3)O(+)·Cl(-), N-H⋯Cl hydrogen bonds link the components into chains along [010]. In addition, weak C-H⋯Cl hydrogen bonds link the chains into a two-dimensional network perpendicular to (001).

| S-EPMC3393986 | biostudies-literature

4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:The crystal structure of the title compound, C(7)H(8)N(5)S(+)·Cl(-), is stabilized by inter-molecular N-H?Cl and N-H?S hydrogen-bond inter-actions.

| S-EPMC2960705 | biostudies-literature

4,6-Dimethyl-2-thioxo-1,2-dihydro-pyrimidin-3-ium chloride-thio-urea (1/1).

Project description:In the title compound, C(6)H(9)N(2)S(+)·Cl(-)·CH(4)N(2)S, the 4,6-di-methyl-2-thioxo-1,2-dihydro-pyrimidin-3-ium cation is proton-ated at one of the pyrimidine N atoms. The cations are bridged by the chloride anions through a pair of N-H⋯Cl hydrogen bonds. The amino groups of each thio-urea adduct inter-act with the chloride anions through a pair of N-H⋯Cl hydrogen bonds and the S atom of another thio-urea adduct through a pair of N-H⋯S hydrogen bonds. These inter-actions result in a layered hydrogen-bonded network propagating parallel to the bc plane. Except for two H atoms, all atoms are on special positions.

| S-EPMC2969793 | biostudies-literature

N-(2,6-Dimethyl-anilino)-5,6-dihydro-4H-1,3-thia-zin-3-ium chloride monohydrate.

Project description:In the title compound, alternatively called xylazine hydro-chloride monohydrate, C(12)H(17)N(2)S(+)·Cl(-)·H(2)O, the six-membered thia-zine ring is in a half-chair conformation. In the crystal structure, six component centrosymmetric clusters are formed via inter-molecular O-H⋯Cl, N-H⋯O and N-H⋯Cl hydrogen bonds involving xylazine cations, chloride anions and water mol-ecules.

| S-EPMC2961393 | biostudies-literature

3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:In the title compound, C(7)H(8)N(5)S(+)·Cl(-), the dihedral angle formed by the pyridine ring with the triazole ring is 10.0 (1)°. There are weak inter-molecular hydrogen-bond inter-actions in the crystal structure, involving the NH and NH(2) groups as donors, and the chloride anion, the S atom in the thio-ketone group and the unsubstituted ring N atom as acceptors.

| S-EPMC2915207 | biostudies-literature

1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium chloride-thio-urea (1/1).

Project description:In the title compound, C(11)H(14)N(3)O(+)·Cl(-)·CH(4)N(2)S, the components are connected into a two-dimensional polymeric structure parallel to (001) via N-H?Cl, N-H?O, N-H?S and C-H?S hydrogen bonds. The dihedral angle between the phenyl and 2,3-dihydro-1H-pyrazole rings is 44.96?(7)°.

| S-EPMC3213624 | 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