CHEBI:41872 - dequalinium

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ChEBI Name dequalinium
ChEBI ID CHEBI:41872
Definition A quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C30H40N4
Net Charge +2
Average Mass 456.66430
Monoisotopic Mass 456.325
InChI InChI=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
InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P
SMILES Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12
Roles Classification
Biological Role(s): antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
mitochondrial NADH:ubiquinone reductase inhibitor

Application(s): 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).
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ChEBI Ontology
Outgoing 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 dequalinium chloride (CHEBI:31466) has part dequalinium (CHEBI:41872)
Database Links Databases
4376 DrugCentral
DEQ PDBeChem
Dequalinium Wikipedia
LSM-5846 LINCS
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Registry Numbers Types Sources
3741219 Reaxys Registry Number Reaxys
6707-58-0 CAS Registry Number ChemIDplus
Last Modified
22 February 2017