4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium

• ChemBase ID: 3822
• Molecular Formular: C30H40N4++
• Molecular Mass: 456.6654
• Monoisotopic Mass: 456.3252973
• SMILES: Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2c1cccc2
• Canonical SMILES: Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium
• IUPAC Traditional name: dequadin; dequalinium
• Synonyms: Dequalinium; Dequadin

Database IDs

• PubChem SID: 160967259; 46507206
• PubChem CID: 10649; 2993
• ATC CODE: R02AA02; D08AH01; G01AC05
• CHEMBL: 333826
• Chemspider ID: 2886
• DrugBank ID: DB04209
• MeSH Name: Dequalinium
• Unique Ingredient Identifier: E7QC7V26B8
• Wikipedia Title: Dequalinium

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5914354
• LogD (pH = 7.4): -3.5914347
• Log P: -3.5914347
• Molar Refractivity: 146.9982 cm^3
• Polarizability: 57.891495 Å^3
• Polar Surface Area: 59.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: -9.04
• Solubility (Water): 4.77e-07 g/l

DETAILS

DrugBank - DB04209

• Drug Groups: experimental
• Description: A topical bacteriostat that is available as various salts. It is used in wound dressings and mouth infections and may also have antifungal action, but may cause skin ulceration. [PubChem]