BCH

2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM

Created:2003-04-17
Last modified:  2021-03-01

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Chemical Details

Formal Charge1
Atom Count32
Chiral Atom Count0
Bond Count31
Aromatic Bond Count0
2D diagram of BCH

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Chemical Component Summary

Name2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM
SynonymsBUTYRYLTHIOCHOLINE
Systematic Name (OpenEye OEToolkits)2-butanoylsulfanylethyl-trimethyl-azanium
FormulaC9 H20 N O S
Molecular Weight190.326
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(SCC[N+](C)(C)C)CCC
SMILESCACTVS3.341CCCC(=O)SCC[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCC(=O)SCC[N+](C)(C)C
Canonical SMILESCACTVS3.341 CCCC(=O)SCC[N+](C)(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CCCC(=O)SCC[N+](C)(C)C
InChIInChI1.03 InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
InChIKeyInChI1.03 AWBGQVBMGBZGLS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04250 
NameButyrylthiocholine
Groups experimental
DescriptionA sulfur-containing analog of butyrylcholine which is hydrolyzed by butyrylcholinesterase to butyrate and thiocholine. It is used as a reagent in the determination of butyrylcholinesterase activity. [PubChem]
SynonymsButyrylthiocholine
Categories
  • Amines
  • Cholinesterase substrates
  • Onium Compounds
  • Quaternary Ammonium Compounds
  • Sulfhydryl Compounds

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
CholinesteraseMHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFG...unknownsubstrate
CholinesteraseMHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFG...unknownsubstrate
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 20689
ChEMBL CHEMBL139908
ChEBI CHEBI:41055
CCDC/CSD YOGPUF