Basic information
- Standard SMILES
CC(=O)SCC[N+](C)(C)C- InChIKey
GFFIJCYHQYHUHB-UHFFFAOYSA-N- Molecular formula
- C7H16NOS+
- Average molar mass
- 162.28 g/mol
- Monoisotopic mass
- 162.09471155
Overview
An agent used as a substrate in assays for cholinesterases, especially to discriminate among enzyme types.
Names & identifiers
- Preferred name
- Acetylthiocholine
- IUPAC
- 2-acetylsulfanylethyl(trimethyl)azanium
- English name
- ACETYLTHIOCHOLINE SUBSTRATE FOR ACETYLC
- Molecular formula
- C7H16NOS+
- Molecular weight
- 162.27
Names & synonyms
ACETYLTHIOCHOLINE4468-05-74V9VG6MX6EDTXSID90196269Ethanaminium, 2-(acetylthio)-N,N,N-trimethyl-(2-Mercaptoethyl)trimethylammonium AcetateRefChem:915008DTXCID501187602-acetylsulfanylethyl(trimethyl)azanium2-(acetylsulfanyl)-N,N,N-trimethylethanaminiumS-AcetylthiocholineGFFIJCYHQYHUHB-UHFFFAOYSA-N
Show more names
2-(Acetylthio)ethyltrimethylammoniumTrimethyl[2-(acetylthio)ethyl]aminium[2-(Acetylthio)ethyl]trimethylaminiumN-[2-(Acetylthio)ethyl]trimethylaminiumACETYLTHIOCHOLINE SUBSTRATE FOR ACETYLCThioacetic acid S-[2-(trimethylaminio)ethyl] ester
2ha5Lopac-A-5626UNII-4V9VG6MX6ELopac0_000058SCHEMBL77666BDBM8959CHEMBL1231076PDSP1_000368
Database identifiers
- CAS
4468-05-7- PubChem CID
- 20544
- DTXSID
DTXSID90196269- ChEMBL
CHEMBL1231076- UNII
- 4V9VG6MX6E
- Nikkaji
- J80.844J
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 1
- Complexity
- 117
Physicochemical properties
- FDA UNII
- 4 V9VG6MX6E · 4V9VG6MX6E
Chemistry & industry
Suppliers1 total
SIGMA—
Related reactions
2 records
Linked notes
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