CHEBI:183404 - Methylbenzethonium chloride

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ChEBI Name Methylbenzethonium chloride
ChEBI ID CHEBI:183404
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H44NO2.Cl
Net Charge 0
Average Mass 462.120
Monoisotopic Mass 461.30606
InChI InChI=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
InChIKey QWZLBLDNRUUYQI-UHFFFAOYSA-M
SMILES [Cl-].O(CC[N+](CC1=CC=CC=C1)(C)C)CCOC2=C(C=C(C(CC(C)(C)C)(C)C)C=C2)C
Metabolite of Species Details
Bombus terrestris (NCBI:txid30195) Found in hemolymph (BTO:0000572). See: MetaboLights Study
Bombus terrestris (NCBI:txid30195) Found in brain (BTO:0000142). See: MetaboLights Study
Bombus terrestris (NCBI:txid30195) Found in hindgut (BTO:0000510). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
4642597 ChemSpider
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Registry Number Type Source
101912-16-7 CAS Registry Number ChemIDplus