Dequalinium acetateProduct ingredient for Dequalinium
- Name
- Dequalinium acetate
- Drug Entry
- Dequalinium
Dequalinium is an antibacterial agent with multi-targeted actions. It also possesses antifungal, antiparasitic, antiviral, anticancer, and neuroprotective properties.9 It is a quaternary ammonium compound,10 as it consists of an amphipathic cation with two aminoquinaldinium rings at both ends of a long hydrophobic hydrocarbon chain. Due to its flexible structure, dequalinium was investigated to build drug and gene delivery systems.9
First used as an antiseptic and disinfectant in the 1950s, dequalinium is still found in various OTC products to treat conditions of oral infections and inflammation.9 It is also used in vaginal tablets to treat bacterial vaginosis.10
- Accession Number
- DBSALT002402
- Structure
Structure for Dequalinium acetate (DBSALT002402)
- Synonyms
- Not Available
- UNII
- P8W4UX112S
- CAS Number
- 4028-98-2
- Weight
- Average: 574.766
Monoisotopic: 574.351905977 - Chemical Formula
- C34H46N4O4
- InChI Key
- IWYNVAJACBPVLT-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H38N4.2C2H4O2/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;2*1-2(3)4/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H3,(H,3,4)
- IUPAC Name
- 4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium diacetate
- SMILES
- CC([O-])=O.CC([O-])=O.CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=CC=CC=C12
- External Links
- ChemSpider
- 18780
- Predicted Properties
Property Value Source Water Solubility 2.23e-06 mg/mL ALOGPS logP 3.94 ALOGPS logP -3.6 Chemaxon logS -8.4 ALOGPS pKa (Strongest Basic) -0.34 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 59.8 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 147 m3·mol-1 Chemaxon Polarizability 56.76 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon