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CHEBI:90959 - tiotropium bromide

ChEBI IDCHEBI:90959
ChEBI Nametiotropium bromide
Stars
DefinitionAn organic bromide salt having (1α,2β,4β,5α,7β)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaBr.C19H22NO4S2
Net Charge0
Average Mass472.426
Monoisotopic Mass471.01736
SMILES[Br-].[H][C@]12C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@]([H])([C@H]3O[C@H]31)[N+]2(C)C
InChIInChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13+,16-,17+;
InChIKeyDQHNAVOVODVIMG-FOGIBKMMSA-M
Wikipedia
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.
Applications:
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
bronchodilator agent  An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
ChEBI Ontology
Outgoing Relation(s)
tiotropium bromide (CHEBI:90959) has role bronchodilator agent (CHEBI:35523)
tiotropium bromide (CHEBI:90959) has role muscarinic antagonist (CHEBI:48876)
tiotropium bromide (CHEBI:90959) is a organic bromide salt (CHEBI:48369)
tiotropium bromide (CHEBI:90959) is a quaternary ammonium salt (CHEBI:35273)
INN  Source
tiotropium bromideChemIDplus
Synonyms  Source
BA-679 BRChemIDplus
BA 679 BRChemIDplus
7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromideChemIDplus
BA 679BRChemIDplus
(1α,2β,4β,5α,7β)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromideIUPAC
Manual XrefsDatabases
Tiotropium_bromideWikipedia
Registry NumbersSources
Reaxys:11069044Reaxys
CAS:136310-93-5ChemIDplus
Citations