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CHEBI:8708 - quetiapine fumarate

ChEBI IDCHEBI:8708
ChEBI Namequetiapine fumarate
Stars
Last Modified29 October 2008
DownloadsMolfile
Formula2H.2C21H25N3O2S.C4H2O4
Net Charge0
Average Mass883.106
Monoisotopic Mass882.34445
SMILESO=C([O-])/C=C/C(=O)[O-].OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.[H+].[H+]
InChIInChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyZTHJULTYCAQOIJ-WXXKFALUSA-N
ChEBI Ontology
Outgoing Relation(s)
quetiapine fumarate (CHEBI:8708) has part quetiapine (CHEBI:8707)
quetiapine fumarate (CHEBI:8708) is a fumarate salt (CHEBI:50921)
IUPAC Name 
bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate
Synonym  Source
2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)ChemIDplus
Brand Name  Source
SeroquelDrugBank
Manual XrefsDatabases
D00458KEGG DRUG
DB01224DrugBank
Registry NumbersSources
CAS:111974-72-2ChemIDplus