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CHEBI:183404 - Methylbenzethonium chloride

ChEBI IDCHEBI:183404
ChEBI NameMethylbenzethonium chloride
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44NO2.Cl
Net Charge0
Average Mass462.118
Monoisotopic Mass461.30606
SMILESCc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C28H44NO2.ClH/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;/h9-15,20H,16-19,21-22H2,1-8H3;1H/q+1;/p-1
InChIKeyQWZLBLDNRUUYQI-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
Bombus terrestris (ncbitaxon:30195)
brain (BTO:0000142) MetaboLights (MTBLS3637)
hindgut (BTO:0000510) MetaboLights (MTBLS3637)
hemolymph (BTO:0000572) MetaboLights (MTBLS3637)
ChEBI Ontology
Outgoing Relation(s)
Methylbenzethonium chloride (CHEBI:183404) is a alkylbenzene (CHEBI:38976)
IUPAC Name 
benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
Manual XrefsDatabases
4642597ChemSpider
Registry NumbersSources
CAS:101912-16-7ChemIDplus