Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Benzyl-tris-[2-(di-benzyl-amino)-eth-yl]ammonium iodide.

ABSTRACT: In the title quaternary ammonium salt, C55H61N4 (+)·I(-), all three N,N-di-benzyl-ethanamine, -(CH2)2N(CH2C6H5)2, groups have different conformations. The N-C-C-N torsion angles are significantly different [89.86?(13), 162.61?(10) and 175.70?(10)°] and the dihedral angles between the phenyl rings in these groups are different as well [58.21?(4), 43.73?(4) and 76.72?(5)°]. In the crystal, the I(-) anions fill empty spaces between the bulky cations. The cations and anions are linked by weak C-H?I inter-actions, forming a chain along [110].

SUBMITTER: Bello MJ

PROVIDER: S-EPMC3914047 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Benzyl-tris-[2-(di-benzyl-amino)-eth-yl]ammonium iodide.

Bello Mollie J MJ Brady Sarah E SE Zakharov Lev N LN Tyler David R DR

Acta crystallographica. Section E, Structure reports online 20131204 Pt 1

In the title quaternary ammonium salt, C55H61N4 (+)·I(-), all three N,N-di-benzyl-ethanamine, -(CH2)2N(CH2C6H5)2, groups have different conformations. The N-C-C-N torsion angles are significantly different [89.86 (13), 162.61 (10) and 175.70 (10)°] and the dihedral angles between the phenyl rings in these groups are different as well [58.21 (4), 43.73 (4) and 76.72 (5)°]. In the crystal, the I(-) anions fill empty spaces between the bulky cations. The cations and anions are linked by weak C-H⋯I ...[more]

PMID: 24526992

Similar Datasets

Tris[2-(2-thienyl-methyl-amino)-eth-yl]ammonium triiodide.

Project description:In the title compound, C(21)H(33)N(4)S(3) (3+)·3I(-), three secondary amines are protonated, while the central amine remains unprotonated. One thio-phene is disordered with an occupancy ratio of 0.868?(6)/0.132?(6). Each protonated amine is involved in N-H?I hydrogen-bonding inter-actions with the iodide anions.

| S-EPMC3009322 | biostudies-literature

Tris[2-(2-pyridylsulfan-yl)eth-yl]ammonium perchlorate.

Project description:In the title molecular salt, C(21)H(25)N(4)S(3) (+)·ClO(4) (-), an intra-molecular N-H⋯N hydrogen bond stabilizes the conformation of the cation. The three N-C-C-S torsion angles are 91.7 (2), 100.9 (2) and 167.02 (14)°.

| S-EPMC2980172 | biostudies-literature

Tris(2-benzamido-eth-yl)ammonium tetra-fluoro-borate.

Project description:In the title compound, C(27)H(31)N(4)O(3) (+)·BF(4) (-), the central N atom is protonated. The three arms form a pocket and one amidic O atom accepts an inter-molecular hydrogen bond with the protonated amine. The tetra-fluoro-borate anion is outside the cavity and is hydrogen bonded to one amide N atom. Adjacent organic cations are connected by a pair of N-H⋯O hydrogen bonds, forming a chain.

| S-EPMC3006998 | biostudies-literature

Tris{2-[(2,6-dimethyl-phen-yl)amino]-eth-yl}amine.

Project description:The title compound, C(30)H(42)N(4), is an aryl-ated tris-(amino-eth-yl)amine derivative which was obtained by reducing the corresponding tris-amide with AlH(3). The asymmetric unit consists of one third of a C(3v)-symmetric mol-ecule with the tertiary N atom lying on a crystallographic threefold axis.

| S-EPMC3239057 | biostudies-literature

Tris{2-[(3-thien-yl)methyl-idene-amino]-eth-yl}amine.

Project description:The title compound, C(21)H(24)N(4)S(3), is a tripodal Schiff base that was obtained from the reaction of tris-(2-amino-eth-yl)amine (tren) and thio-phene-3-carbaldehyde. The compound forms a cavity with approximate C3 symmetry. One of the thio-phene units is disordered in a 0.764 (2):0.236 (2) ratio. In the crystal, the three thio-phene ligands are involved in intra-molecular C-H⋯π inter-actions and the mol-ecules are connected by C-H⋯N inter-actions, forming hydrogen-bonded chains.

| S-EPMC3009092 | biostudies-literature

(3,5-Di-tert-butyl-2-eth-oxy-benzyl-idene)[2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)eth-yl]amine.

Project description:The angles within the benzene ring in the title compound, C(30)H(49)N(3)O, ranging from 116.34 (16) to 124.18 (16)°, reflect the presence of electron-donating and electron-withdrawing substituents. The angles at the two electron-donating tert-butyl substituents are smaller than 120°, at the electron-withdrawing eth-oxy substituent larger than 120°, and at the imine substituent equal to 119.59 (16)°. The latter does not reflect the electron-donating nature of the imine group due to the presence of other substituents.

| S-EPMC3414966 | biostudies-literature

3-{[(Di-benzyl-carbamo-thio-yl)amino]-carbon-yl}benzamide.

Project description:Two independent mol-ecules with quite similar conformations, A and B, comprise the asymmetric unit of the title compound, C23H21N3O2S. The terminal amide substituent is coplanar with the attached benzene ring [the O-C-C-C torsion angles are 174.0?(2) (A) and 6.3?(3)° (B)]. In the same way, the central amide group [C-C-C-O = 7.8?(3) (A) and 11.5?(3)° (B)] is approximately coplanar with the ring to which it is attached. A major twist is noted between the amide and adjacent thio-amide residues [C-N-C-S = -109.29?(19) (A) and -112.29?(19)° (B)]. In the crystal, supra-molecular chains along [100] are formed by N-H?O and N-H?S hydrogen bonding. These are connected into a three-dimensional architecture by C-H?? and ?-? inter-actions [inter-centroid distance = 3.9157?(12)?Å].

| S-EPMC3770439 | biostudies-literature

2,4-Di-tert-butyl-6-({[2-(di-methyl-amino)-eth-yl](2-hy-droxy-benz-yl)amino}-meth-yl)phenol.

Project description:The title compound, C26H40N2O2, has both its N atoms in trigonal-pyramidal geometries. The mol-ecular structure is stabilized by O-H?N and C-H?O hydrogen bonds. In the crystal, C-H?? inter-actions lead to the formation of a supramolecular helical chain along the b-axis direction.

| S-EPMC4051019 | biostudies-literature

Crystal structure of [bis-(2-amino-ethyl-κN)(2-{[4-(tri-fluoro-meth-yl)benzyl-idene]amino}-eth-yl)amine-κN]di-chlorido-copper(II).

Project description:The Cu(II) atom in the title compound, [CuCl2(C14H21F3N4)], adopts a coordination geometry that is between distorted square-based pyramidal and very Jahn-Teller-elongated octa-hedral. It is coordinated by three N atoms from the bis-(2-amino-eth-yl)(2-{[4-(tri-fluoro-meth-yl)benzyl-idene]amino}-eth-yl)amine and two chloride ligands. The two crystallographically unique copper complexes present in the asymmetric unit exhibit noticeable differences in the coordination bond lengths. Considering the Cu(II) atoms as having square-pyramidal geometry, the basal Cu-Cl bond lengths are typical [2.2701 (12) and 2.2777 (12) Å], while the apical distances are considerably elongated [2.8505 (12) and 2.9415 (12) Å]. For each mol-ecule, a Cu(II) atom from inversion-related mol-ecules are in nearby proximity to the remaining axial Cu(II) sites, but the Cu⋯Cl distances are very long [3.4056 (12) and 3.1645 (12) Å], attributable to van der Waals contacts. Nonetheless, these contacts appear to have some structure-directing properties, leading to association into dimers. These dimers associate via stacking of the aromatic rings to form extended zigzag chains.

| S-EPMC4704757 | biostudies-literature

Bis(2-{2-[2-(benzyl-carbamo-yl)phen-oxy]acetamido}-eth-yl)ammonium nitrate ethanol disolvate.

Project description:In the title compound, C(36)H(40)N(5)O(6) (+)·NO(3) (-)·2C(2)H(5)OH, the nitrate anion is disordered over the two orientations of equal occupancy while the solvent mol-ecule reveals large displacement parameters. The cation is formed by protonation of the N atom of a secondary amine in the middle of the flexible chain and the whole compound has crystallographically imposed C-2 symmetry with the crystallographic b axis. An O atom of the nitrate anion links the acidic H atoms of the cation via N-H?O hydrogen bonding. In addition, neighbouring cations are connected by inter-molecular N-H?O hydrogen bonds and ?-? inter-actions between the benzamide groups of the cations [centroid-centroid distance = 4.000?(3)?Å], forming a chain along [001]. The ethanol solvent mol-ecules are arranged on the side of the chain through O-H?O hydrogen bonds.

| S-EPMC3050242 | 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