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CHEBI:31289 - Bisdequalinium diacetate

ChEBI IDCHEBI:31289
ChEBI NameBisdequalinium diacetate
Stars
Last Modified6 March 2017
DownloadsMolfile
Formula2C2H3O2.C40H58N4
Net Charge0
Average Mass713.020
Monoisotopic Mass712.49276
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc2c3ccccc3[n+]1CCCCCCCCCC[n+]1c(C)cc(c3ccccc31)NCCCCCCCCCCN2
InChIInChI=1S/C40H56N4.2C2H4O2/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37;2*1-2(3)4/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3;2*1H3,(H,3,4)/b41-37+,42-38+;;
InChIKeyGCWKUHNKKWYKOP-BGRABRFLSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bisdequalinium diacetate (CHEBI:31289) is a aminoquinoline (CHEBI:36709)
Synonym  Source
Bisdequalinium diacetateKEGG COMPOUND
Manual XrefsDatabases
D01509KEGG DRUG
Registry NumbersSources
CAS:3785-44-2KEGG COMPOUND