N'-(6-{[amino({amino[(4-chlorophenyl)amino]methylidene}amino)methylidene]amino}hexyl)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)methanimidamide

• ChemBase ID: 126506
• Molecular Formular: C22H30Cl2N10
• Molecular Mass: 505.4466
• Monoisotopic Mass: 504.20319637
• SMILES: Clc1ccc(N/C(=N/C(=N/CCCCCC/N=C(/N=C(\N)/Nc2ccc(Cl)cc2)\N)/N)/N)cc1
• Canonical SMILES: N/C(=N\CCCCCC/N=C(/N=C(/Nc1ccc(cc1)Cl)\N)\N)/N=C(/Nc1ccc(cc1)Cl)\N
• InChI: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
• InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(6-{[amino({amino[(4-chlorophenyl)amino]methylidene}amino)methylidene]amino}hexyl)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)methanimidamide
• IUPAC Traditional name: chlorhexidine
• Brand Name: Hibiclens
• Synonyms: Chlorhexidine

Database IDs

• CAS Number: 55-56-1
• PubChem SID: 162220839
• PubChem CID: 5353524; 9552079
• CHEBI ID: 3614
• ATC CODE: S03AA04; S01AX09; S02AA09; B05CA02; D09AA12; R02AA05; A01AB03; D08AC02
• CHEMBL: 790
• Chemspider ID: 2612
• DrugBank ID: DB00878
• KEGG ID: D07668
• Unique Ingredient Identifier: R4KO0DY52L
• Wikipedia Title: Chlorhexidine

CALCULATED PROPERTIES

• Acid pKa: 19.768791
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.1966233
• LogD (pH = 7.4): -0.9526483
• Log P: 3.523029
• Molar Refractivity: 140.5434 cm^3
• Polarizability: 51.811947 Å^3
• Polar Surface Area: 177.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false