Denatonium
Basic information
- CAS
47324-98-1- Standard SMILES
CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1- InChIKey
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O- Molecular formula
- C21H29N2O+
- Average molar mass
- 325.5 g/mol
- Monoisotopic mass
- 325.22798855
Overview
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium is an amino acid amide.
Names & identifiers
- Preferred name
- Denatonium
- IUPAC
- benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
Names & synonyms
Denatonium47324-98-14IK22DF4OUbenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazaniumDTXSID9043770BENZYLDIETHYL((2,6-XYLYLCARBAMOYL)METHYL)AMMONIUMBENZENEMETHANAMINIUM, N-(2-((2,6-DIMETHYLPHENYL)AMINO)-2-OXOETHYL)-N,N-DIETHYLbenzyl-(2-(2,6-dimethylanilino)-2-oxoethyl)-diethylazaniumRefChem:919844DTXCID7023770UNII-4IK22DF4OUN-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
Show more names
SPBio_002882WK3Prestwick1_000961Prestwick2_000961Prestwick3_000961DENATONIUM [VANDF]DENATONIUM [WHO-DD]BSPBio_000961
Database identifiers
- CAS
47324-98-1- PubChem CID
- 15488
- DTXSID
DTXSID9043770- ChEMBL
CHEMBL1738972- ChEBI
CHEBI:95255- UNII
- 4IK22DF4OU
- Nikkaji
- J81.984K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 375
Experimental & physicochemical properties
Collision Cross Section187.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID8034376]
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemicals added to pharmacologic preparations, poisonous household goods, and other chemicals to discourage their abuse or consumption.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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