Tetrabutylammonium

HCID 16028CAS 10549-76-5

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Basic information

Standard SMILES: CCCC[N+](CCCC)(CCCC)CCCC
InChIKey: DZLFLBLQUQXARW-UHFFFAOYSA-N
Molecular formula: C16H36N+
Average molar mass: 242.46 g/mol
Monoisotopic mass: 242.28422657

Overview

Tetrabutylammonium is a quaternary ammonium ion.

Names & identifiers

Preferred name: Tetrabutylammonium
IUPAC: tetrabutylazanium
English name: TETRABUTYL AMMONIUM BROMIDE
Molecular formula: C16H36BrN
Molecular weight: 0

Names & synonyms

Tetrabutylammonium10549-76-5TETRABUTYLAMMONIUM ION1-Butanaminium, N,N,N-tributyl-N,N,N-tributylbutan-1-aminiumCBU2X6BBJRDTXSID3045011CHEBI:45825RefChem:896731DTXCID1025011tetrabutylazaniumTetrabutyl ammonium bromide

Show more names

etrabutylazaniumTetrabutylaminium

tetra-n-butylammoniumCHEMBL1236196Ammonium, tetrabutyl-tetrabutylamineUNII-CBU2X6BBJRtetrabutyammoniumtetra-butylammoniumtetrabutyl ammonium

Database identifiers

CAS: 10549-76-5、2052-49-5
PubChem CID: 16028
DTXSID: DTXSID3045011
ChEMBL: CHEMBL1078612、CHEMBL1236196
ChEBI: CHEBI:45825
UNII: CBU2X6BBJR
Nikkaji: J91.255G

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 12
Heavy atoms: 17
Formal charge: 1
Complexity: 116

Experimental & physicochemical properties

PFASPFAS -> Other/unspecified

DrugsPharmaceuticals -> Listed in ZINC15

Ionization Efficiency · 6 items

Positive

5.22

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section · 2 items

168.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4044400]

166.6 Å² [M]+ [CCS Type: DT; Method: stepped-field]

Physicochemical properties

Melting point: 256 °C · 256 °C
Cosmetics Ingredients Functions: ANTISTATICANTIMICROBIAL
FDA UNII: 2 X6BBJR · CBU2X6BBJR

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.