EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:41872 - dequalinium

ChEBI IDCHEBI:41872
ChEBI Namedequalinium
Stars
DefinitionA quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group.
Last Modified22 February 2017
DownloadsMolfile
FormulaC30H40N4
Net Charge+2
Average Mass456.678
Monoisotopic Mass456.32420
SMILESCc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIInChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
InChIKeyPCSWXVJAIHCTMO-UHFFFAOYSA-P
Wikipedia
Roles Classification
Biological Roles:
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
antiseptic drug  A substance used locally on humans and other animals to destroy harmful microorganisms or to inhibit their activity (cf. disinfectants, which destroy microorganisms found on non-living objects, and antibiotics, which can be transported through the lymphatic system to destroy bacteria within the body).
ChEBI Ontology
Outgoing Relation(s)
dequalinium (CHEBI:41872) has role antifungal agent (CHEBI:35718)
dequalinium (CHEBI:41872) has role antineoplastic agent (CHEBI:35610)
dequalinium (CHEBI:41872) has role antiseptic drug (CHEBI:48218)
dequalinium (CHEBI:41872) has role mitochondrial NADH:ubiquinone reductase inhibitor (CHEBI:38498)
dequalinium (CHEBI:41872) is a quinolinium ion (CHEBI:52837)
Incoming Relation(s)
dequalinium chloride (CHEBI:31466) has part dequalinium (CHEBI:41872)
Manual XrefsDatabases
DEQPDBeChem
DequaliniumWikipedia
LSM-5846LINCS
4376DrugCentral
Registry NumbersSources
Reaxys:3741219Reaxys
CAS:6707-58-0ChemIDplus