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CHEBI:79041 - umeclidinium

ChEBI IDCHEBI:79041
ChEBI Nameumeclidinium
Stars
DefinitionA quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC29H34NO2
Net Charge+1
Average Mass428.596
Monoisotopic Mass428.25841
SMILESOC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1/t28-,30+
InChIKeyFVTWTVQXNAJTQP-KRKINAOUSA-N
Roles Classification
Biological Role:
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
Application:
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
ChEBI Ontology
Outgoing Relation(s)
umeclidinium (CHEBI:79041) has role muscarinic antagonist (CHEBI:48876)
umeclidinium (CHEBI:79041) is a quaternary ammonium ion (CHEBI:35267)
Incoming Relation(s)
umeclidinium bromide (CHEBI:79040) has part umeclidinium (CHEBI:79041)
IUPAC Name 
1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane
Manual XrefsDatabases
D10180KEGG DRUG
Registry NumbersSources
CAS:869185-19-3KEGG DRUG
CAS:869185-19-3ChemIDplus
Citations