Basic information
- CAS
6899-10-1- Standard SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C- InChIKey
RLGQACBPNDBWTB-UHFFFAOYSA-N- Molecular formula
- C19H42N+
- Average molar mass
- 284.5 g/mol
- Monoisotopic mass
- 284.33117676
Overview
Cetyltrimethylammonium ion is a quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups.
Names & identifiers
- Preferred name
- Cetyltrimethylammonium
- IUPAC
- hexadecyl(trimethyl)azanium
- English name
- cetrimonium
- Molecular formula
- C19H42N+
- Molecular weight
- 284.55
Names & synonyms
cetrimoniumCetyltrimethylammoniumHEXADECYLTRIMETHYLAMMONIUMCetyltrimethylammonium ionCetyltrimethylammonium cationTrimethylhexadecylammoniumHexadecyltrimethylammonium ion6899-10-1Cetrimonium ionN,N,N-Trimethyl-1-hexadecanaminiumCetrimonium cationAmmonium, hexadecyltrimethyl-
Show more names
C004322Cetyltrimethylaminium
1-Hexadecanaminium, N,N,N-trimethyl-Hexadecyltrimethylammonium cationZ7FF1XKL7ACHEBI:39561PB-300cetriminiumCTAOHhexadecyltrimethylazanium
Database identifiers
- CAS
6899-10-1- PubChem CID
- 2681
- DTXSID
DTXSID3047978- ChEMBL
CHEMBL1183605- ChEBI
CHEBI:39561- UNII
- Z7FF1XKL7A
- Nikkaji
- J8.861G
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 15
- Heavy atoms
- 20
- Formal charge
- 1
- Complexity
- 181
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
PesticidesBiocide
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
193.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5037028]
195.73 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- FDA UNII
- 7 FF1XKL7A · Z7FF1XKL7A
Safety & regulation
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
D - Dermatologicals
QD - Dermatologicals
QR - Respiratory system
MeSH Pharmacological ClassificationSubstances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.
Uses & manufacturing
UsesCetyl-Trimethyl-Ammonium, Cetrimonium, cetyl trimethylammonium, or hexadecyltrimethylammonium is a quaternary ammonium cation whose bromide and chloride salts are used as antiseptics.
Additional notes
DefinitionChEBI: A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups.
Related reactions
33 records
Compound notes
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