Butyrylthiocholine
Basic information
- CAS
4555-00-4- Standard SMILES
CCCC(=O)SCC[N+](C)(C)C- InChIKey
AWBGQVBMGBZGLS-UHFFFAOYSA-N- Molecular formula
- C9H20NOS+
- Average molar mass
- 190.33 g/mol
- Monoisotopic mass
- 190.12656044
Overview
Butyrylthiocholine is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.
Names & identifiers
- Preferred name
- Butyrylthiocholine
- IUPAC
- 2-butanoylsulfanylethyl(trimethyl)azanium
- English name
- Butyrylthiocholine
- Molecular formula
- C9H20NOS+
- Molecular weight
- 190.32
Names & synonyms
BUTYRYLTHIOCHOLINE4555-00-4K8D83KI04MDTXSID00196553Ethanaminium, N,N,N-trimethyl-2-((1-oxobutyl)thio)-(2-Mercaptoethyl)Trimethylammonium ButyrateCHEBI:41055S Butyrylthiocholine IodideIodide, S-Butyrylthiocholinebutyryl thiocholineRefChem:571910DTXCID40119044
Show more names
2-(Butyrylthio)ethyltrimethylammonium2-Butyrylthio-N,N,N-trimethylethanaminiumN,N,N-Trimethyl-2-[(1-oxobutyl)thio]ethanaminium
(2-(butanoylsulfanyl)ethyl)trimethylazaniumCHEMBL1399082-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM2-(butanoylsulfanyl)-N,N,N-trimethylethan-1-aminiumCHEMBL148530s-butyrylthiocholine2ha7(Propylcarbonylthioethyl)trimethylammonium iodide
Database identifiers
- CAS
4555-00-4- PubChem CID
- 20689
- DTXSID
DTXSID00196553- ChEMBL
CHEMBL139908、CHEMBL148530- ChEBI
CHEBI:41055- UNII
- K8D83KI04M
- Nikkaji
- J221.541A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 1
- Complexity
- 140
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- FDA UNII
- 8 D83KI04M · K8D83KI04M
Chemistry & industry
Additional notes
DefinitionChEBI: A quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.
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