3-(4-chlorophenyl)-1-(N-{6-[({[(4-chlorophenyl)carbamoyl]amino}methanimidoyl)amino]hexyl}carbamimidoyl)urea

• ChemBase ID: 164066
• Molecular Formular: C22H28Cl2N8O2
• Molecular Mass: 507.41612
• Monoisotopic Mass: 506.17122754
• SMILES: c1(ccc(cc1)NC(=O)NC(=N)NCCCCCCNC(=N)NC(=O)Nc1ccc(cc1)Cl)Cl
• Canonical SMILES: N=C(NC(=O)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C22H28Cl2N8O2/c23-15-5-9-17(10-6-15)29-21(33)31-19(25)27-13-3-1-2-4-14-28-20(26)32-22(34)30-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H4,25,27,29,31,33)(H4,26,28,30,32,34)
• InChIKey: BAYQPBKSOMKZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(N-{6-[({[(4-chlorophenyl)carbamoyl]amino}methanimidoyl)amino]hexyl}carbamimidoyl)urea
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(N-{6-[({[(4-chlorophenyl)carbamoyl]amino}methanimidoyl)amino]hexyl}carbamimidoyl)urea
• Synonyms: N1,N14-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamide; Chlorhexidine Diacetate Impurity C

Database IDs

• CAS Number: 62247-48-7
• PubChem SID: 162258201
• PubChem CID: 29975699

CALCULATED PROPERTIES

• Acid pKa: 12.112343
• H Acceptors: 6
• H Donor: 8
• LogD (pH = 5.5): 3.532574
• LogD (pH = 7.4): 4.2484994
• Log P: 4.262846
• Molar Refractivity: 156.7706 cm^3
• Polarizability: 50.540585 Å^3
• Polar Surface Area: 154.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 126-128°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C335000

An impurity standard for Chlorhexidine.