Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Hy-droxy-3-oct-yloxy-N,N,N-trimethyl-propan-1-aminium bromide.

ABSTRACT: In the title compound, C(14)H(32)NO(2) (+)·Br(-), organic cationsstacked parallel to the a axis andbromide anions placed between the head groups of the cations form ionic pairs via weak inter-molecular O-H?Br hydrogen bonds. The octyl chain in the cation adopts an all-trans conformation. The O-CH(2)-CH(-OH)-CH(2) portion of the molecule is disordered over two sets of sites with occupancy factors of 0.57?(3) and 0.47?(3).

SUBMITTER: Liu J

PROVIDER: S-EPMC3009037 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-Hy-droxy-3-oct-yloxy-N,N,N-trimethyl-propan-1-aminium bromide.

Liu Jiuqiang J Wei Zengbin Z Wei Xilian X Zhang Chong C

Acta crystallographica. Section E, Structure reports online 20101020 Pt 11

In the title compound, C(14)H(32)NO(2) (+)·Br(-), organic cationsstacked parallel to the a axis andbromide anions placed between the head groups of the cations form ionic pairs via weak inter-molecular O-H⋯Br hydrogen bonds. The octyl chain in the cation adopts an all-trans conformation. The O-CH(2)-CH(-OH)-CH(2) portion of the molecule is disordered over two sets of sites with occupancy factors of 0.57 (3) and 0.47 (3). ...[more]

PMID: 21589047

Similar Datasets

3-Dodec-yloxy-2-hydr-oxy-N,N,N-trimethyl-propan-1-aminium bromide.

Project description:In the title compound, C(18)H(40)NO(2) (+)·Br(-), the ion pairs formed by the hydrogen-bonded bromide anions and organic cations are arranged into thick layers with the alkyl groups directed to the inside and the trimethyl-aminium groups and the bromide anions situated on the layer surface. The long alkyl chain in the cation adopts an all-trans conformation. In the crystal structure, molecules are connected by intermolecular O-H?Br hydrogen bonds, forming ionic pairs that are further connected into an extended chain structure via C-H?O hydrogen-bonding interactions. The crystal is chiral but nearly 90% of atoms in the unit cell are related by a pseudo-inversion center. The crystal shows racemic twinning with a 0.33:0.67 domain ratio.

| S-EPMC2977172 | biostudies-literature

2-Hy-droxy-N,N,N-trimethyl-3-tetra-decyl-oxypropan-1-aminium bromide.

Project description:In the crystal structure of the title compound, C(20)H(44)NO(2) (+)·Br(-), the cation and anion are connected via an O-H?Br hydrogen bond, forming an ionic pair. The cation is disordered over two conformations related by a mirror plane, and the anion is situated on a mirror plane so that the asymmetric unit contains half of the ionic pair. The long alkyl chain in the cation adopts an all-trans conformation. The crystal packing exhibits weak inter-molecular C-H?O inter-actions.

| S-EPMC3254577 | biostudies-literature

2-Methyl-propan-2-aminium 4-hy-droxy-benzoate.

Project description:In the crystal of the title mol-ecular salt, C(4)H(12)N(+)·C(7)H(5)O(3) (-), the cation is linked to three nearby anions by N-H⋯O hydrogen bonds. An O-H⋯O hydrogen bond between anions further consolidates the packing.

| S-EPMC3006923 | biostudies-literature

1,3-Dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium formate.

Project description:The title compound, C(4)H(12)NO(3) (+)·CHO(2) (-), was obtained from 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium acetate and ethyl formate. In the crystal, the cations and anions are held together by inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC3089189 | biostudies-literature

N-(2-Hy-droxy-benz-yl)adamantan-1-aminium bromide.

Project description:There are two independent ion pairs in the asymmetric unit of the title compound, C(17)H(24)NO(+)·Br(-). In the crystal, the ions are linked by inter-molecular N-H?Br and O-H?Br hydrogen bonds.

| S-EPMC3213437 | biostudies-literature

(R)-N-(Ferrocenylmeth-yl)-1-hy-droxy-3-phenyl-propan-2-aminium (E)-but-2-enoate.

Project description:The crystal structure of the title salt, [Fe(C(5)H(5))(C(15)H(19)NO)](C(4)H(5)O(2)), consists of discrete ammonium and carboxyl-ate ions, which associate into infinite chains parallel to [100] by means of N-H?O and O-H?O inter-actions. These chains are further cross-linked into a three-dimensional network by additional C-H?O contacts and by offset ?-? stacking inter-actions of inversion-related aromatic rings [centroid-centroid distance = 3.7040?(14)?Å]. The mol-ecular parameters of the ionic components are in no way unexpected, the geometry of the ammonium cation being similar to that found in other structurally characterized salts obtained from N-ferrocenylmethyl ?-amino-alcohols. The (E)-but-2-enoate anion consists of two approximately planar subunits, viz the delocalized carboxyl-ate unit and the butenyl group (the latter being planar within ca. 0.002?Å), which are mutually rotated by 30.3?(4)°.

| S-EPMC3247540 | biostudies-literature

2-Phenyl-3-(trimethyl-sil-yl)propan-1-aminium chloride.

Project description:The title compound, C(12)H(22)NSi(+)·Cl(-), contains two formula units in the asymmetric unit and is a hydro-chloride salt in which the amine N atom is protonated and the NH(3) (+) group forms hydrogen bonds with the Cl(-) anion, forming a ribbon in the c-axis direction.

| S-EPMC3201342 | biostudies-literature

N-[2-(2-Chloro-phen-yl)-2-hy-droxy-eth-yl]propan-2-aminium 4-methyl-benzoate.

Project description:The title compound, C(11)H(17)ClNO(+)·C(8)H(7)O(2) (-), was obtained by the reaction of chlorprenaline {or 1-(2-chloro-phen-yl)-2-[(1-methyl-eth-yl)amino]-ethanol} and p-toluic acid. The chlorpren-aline is twisted moderately with a C-C-C-C torsion angle of 109.6 (2)°. The two mol-ecules are linked by classical O-H⋯O and N-H⋯O hydrogen bonds. Further N-H⋯O hydrogen bonds link two of these units into dimers.

| S-EPMC2983265 | biostudies-literature

2-(2-Hy-droxy-propan-2-yl)-6-(prop-2-yn-yloxy)-1-benzofuran-3(2H)-one.

Project description:In the title compound, C14H14O4, the prop-2-yn-yloxy O-C-C C plane [maximum deviation = 0.0116 (12) Å] forms a dihedral angle of 78.44 (9)° with the benzofuran-3(2H)-one ring system. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming a tape along the a-axis direction. C-H⋯O inter-actions are observed between the tapes.

| S-EPMC3588975 | biostudies-literature

Crystal structure of 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclo-hexa-1,4-dien-1-yl)hepta-noate 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium monohydrate: a new solid form of seratrodast.

Project description:In the title hydrated salt, C4H12NO3 (+)·C22H25O4 (-)·H2O, seratrodast [systematic name: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclo-hexa-1,4-dien-1-yl)hepta-noic acid] crystallized with trometamol [systematic name: 2-amino-2-(hydroxyméth-yl)propane-1,3-diol] to form a monohydrated salt form of seratrodast. The carb-oxy-lic acid group of seratrodast has transferred its proton to the amino N atom of trometamol. In the crystal, the trometamol cations are linked to the water mol-ecules and to each other by N-H?O and O-H?O hydrogen bonds forming sheets parallel to (100). The seratrodast anions are linked to both sides of these sheets by O-H?O and C-H?O hydrogen bonds, forming a three-layer two-dimensional structure. After forming the title salt, the solubility of seratrodast was found to be greatly improved.

| S-EPMC4257156 | 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