1.0 2016-06-03 10:26:15 UTC 2026-08-22 10:18:22 UTC DEQUALINIUM SmallMolecule DEQUALINIUM is an organic compound with the formula C30H40N4 and an average molecular weight of 456.67 g/mol. DEQUALINIUM belongs to the aminoquinolines and derivatives, a subclass of quinolines and derivatives within the organic compounds. It is categorized as an organoheterocyclic compound and serves several industrial roles, functioning as a pharmaceutical, biocide, and deodorizer. The compound is found in or released from ten recorded sources across various sectors. Within healthcare, pharmaceuticals, and veterinary products, it is used in throat preparations, gynecologicals, and antiseptics and disinfectants. In food and cookware applications, it is utilized for food preservation. Its presence in household cleaning and consumer products includes soap detergents, perfumes within detergents and soaps, tobacco smoke filters, tobacco pipes, and non-electric simulated smoking devices. Additionally, it is associated with electrically stimulated smoking devices in electrical and electronic equipment. Recorded exposure routes for the compound include oral, buccal, and vaginal pathways. At the molecular level, DEQUALINIUM interacts with 21 recorded protein targets. It acts as an antagonist and serves as an inhibitor, blocker, modulator, or regulator for several proteins, including the HTH-type transcriptional regulator QacR (qacR), Calcium-activated potassium channel subunit alpha-1 (KCNMA1), Cyclic nucleotide-gated channel alpha-1 (CNGA1), and E3 ubiquitin-protein ligase XIAP, as well as 17 other proteins. C30H40N4 456.6654 456.3252973 4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium dequadin 522-51-0 CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2 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 PCSWXVJAIHCTMO-UHFFFAOYSA-P Organic compounds Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives 4-aminoquinolines Aminopyridines and derivatives Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Methylpyridines Organic cations Organopnictogen compounds Primary amines Pyridinium derivatives 4-aminoquinoline Amine Aminopyridine Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Methylpyridine Organic cation Organic nitrogen compound Organonitrogen compound Organopnictogen compound Primary amine Pyridine Pyridinium Aromatic heteropolycyclic compounds quinolinium ion Detected and Not Quantified Dequalinium Drug Metabolism SMP0130835 Dequalinium Drug Metabolism Action Pathway SMP0143883 logp -3.6 logp 0.16 ALOGPS logs -9.04 ALOGPS solubility 4.77e-07 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_basic -0.34 ChemAxon iupac 4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium ChemAxon average_mass 456.6654 ChemAxon mono_mass 456.3252973 ChemAxon smiles CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2 ChemAxon formula C30H40N4 ChemAxon 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 ChemAxon inchikey PCSWXVJAIHCTMO-UHFFFAOYSA-P ChemAxon polar_surface_area 59.8 ChemAxon refractivity 147 ChemAxon polarizability 56.76 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 2 ChemAxon formal_charge 2 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721bd515f8> DB04209 2993 2886 BE0001156 BE0005300 BE0000553 BE0003959 BE0010192 BE0004427 BE0004895 BE0000872 BE0001132 BE0003889 BE0003431 BE0001385 BE0002417 BE0000878 BE0010193 BE0004425 BE0004426 BE0012563 BE0008705 BE0008706 BE0014924