Compound: dequalinium
SMILES: [n+]1(c2c(c(N)cc1C)cccc2)CCCCCCCCCC[n+]3c4c(c(N)cc3C)cccc4
InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-P
Synonyms: dequalinium, 6707-58-0, Dequalinium cation, E7QC7V26B8, 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine, DTXSID4046941, CHEBI:41872, 1,1'-DECAMETHYLENEBIS(4-AMINOQUINALDINIUM), Dynexan MHP, 1-(10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl)-2-methylquinolin-1-ium-4-amine, Diiodide, Dequalinium, Dibromide, Dequalinium, RefChem:132044, Diundecenoate, Dequalinium, Di-10-undecenoate, Dequalinium, DTXCID2026941, 1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium), Dequadin, dequaliniumchloride, Dequavagyn, 1,1'-(Decane-1,10-diyl)bis(4-amino-2-methylquinolin-1-ium), Dekadin, Dequavet, Labosept, Oralgol, Rumilet, Sanoral, Sentril, Ivazil, Sorot, Dequadin chloride, Dequalin chloride, DEQ, 1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium), 1-[10-(4-amino-2-methylquinolyl)decyl]-2-methyl-4-quinolylamine, CHEMBL121663, 1-[10-(4-Amino-2-methyl-quinolin-1-yl)decyl]-2-methyl-quinolin-4-amine dichloride, CHEMBL1256847, NCGC00015339-02, CAS-522-51-0, Decamethylenebis(4-aminoquinaldinium chloride), UNII-E7QC7V26B8, Dequqlinium, Spectrum_000151, Tocris-0674, starbld0000847, Prestwick0_000388, Prestwick1_000388, Prestwick2_000388, Prestwick3_000388, Spectrum2_000650, Spectrum4_000757, Spectrum5_001086, Lopac-D-3768, NCIMech_000681, Efisol (*dichloride salt*), Evazol (*dichloride salt*), Lopac0_000338, BSPBio_000575, DEQUALINIUM [WHO-DD], Erosept (*dichloride salt*), KBioGR_001114, KBioSS_000631, Decamine (*dichloride salt*), Dequadin (*dichloride salt*), DivK1c_000752, Grocreme (*dichloride salt*), SCHEMBL149457, SPBio_000659, SPBio_002496, BPBio1_000633, CHEMBL333826, GTPL2313, orb1740582, SCHEMBL29557297, SCHEMBL29577841, KBio1_000752, KBio2_000631, KBio2_003199, KBio2_005767, NINDS_000752, PCSWXVJAIHCTMO-UHFFFAOYSA-P, Quinolinium, 1,1'-(1,10-decanediyl)bis(4-amino-2-methyl-, BDBM50048403, BDBM50473222, CCG-35859, STL483403, STL483697, AKOS024284388, DB04209, 1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine, IDI1_000752, QTL1_000029, NCGC00015339-01, NCGC00015339-03, NCGC00015339-04, NCGC00015339-05, NCGC00015339-07, NCGC00015339-08, NCGC00015339-12, NCGC00024723-01, NCGC00024723-02, NCI60_001298, ST075548, SBI-0050326.P003, NS00008690, BRD-K77685957-300-01-8, BRD-K77685957-300-08-3, BRD-K77685957-300-09-1, 1, {10-Decamethylenebis[4-aminoquinaldinium} chloride], Quinaldinium, 1,1'-decamethylenebis[4-amino]- dichloride, 1,1'-decane-1,10-diylbis(2-methylquinolin-4(1H)-iminium), Quinolinium, 1,1'-(1, {10-decanediyl)bis[4-amino-2-methyl-,} dichloride, 1,1''-(Deca-4,6-diyne-1,10-diyl)bis(4-amino-2-methylquinolinium) Diiodide Hydrate, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine dichloride, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine(Deq), 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine(dequalinium), 1-(10-(4-Amino-2-methyl-1lambda~5~-quinolin-1-yl)decyl)-2-methyl-1lambda~5~-quinolin-4-ylamine dichloride, 1-[10-(4-amino-2-methyl-1-quinoliniumyl)decyl]-2-methyl-4-quinoliniumamine dichloride ; Dequalinium, DQ+
Theoretical properties:
molecular_formula: C30H40N4+2
molecular_weight: 456.7 g/mol
exact_mass: 456.32529729 g/mol
formal_charge: 2
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 11
heavy_atom_count: 34
topological_polar_surface_area: 59.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dequalinium is 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. It has a role as an antineoplastic agent, an antifungal agent, a mitochondrial NADH:ubiquinone reductase inhibitor and an antiseptic drug.
chebi: 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.
chembl: DEQUALINIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Dequalinium is a quaternary ammonium cation and bolaamphiphile commonly available as the dichloride salt. It is useful as an antiseptic and disinfectant. The bromide, iodide, acetate, and undecenoate salts are known as well. Dequalinium chloride is the active ingredient of several medications.
The dequalinium dication is symmetrical, containing two quaternary quinolinium units linked by an N-decylene chain.