1-3-(4-chlorophenyl)carbamimidamido-N-[6-(1-cyanocarbamimidamido)hexyl]methanimidamide

• ChemBase ID: 164065
• Molecular Formular: C16H24ClN9
• Molecular Mass: 377.87506
• Monoisotopic Mass: 377.18431949
• SMILES: c1(ccc(cc1)NC(=N)NC(=N)NCCCCCCNC(=N)NC#N)Cl
• Canonical SMILES: N#CNC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H24ClN9/c17-12-5-7-13(8-6-12)25-16(21)26-15(20)23-10-4-2-1-3-9-22-14(19)24-11-18/h5-8H,1-4,9-10H2,(H3,19,22,24)(H5,20,21,23,25,26)
• InChIKey: DHPRGDRKNYRMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-3-(4-chlorophenyl)carbamimidamido-N-[6-(1-cyanocarbamimidamido)hexyl]methanimidamide
• IUPAC Traditional name: 1-3-(4-chlorophenyl)carbamimidamido-N-[6-(1-cyanocarbamimidamido)hexyl]methanimidamide
• Synonyms: N-(4-Chlorophenyl)-N'-[6-[[(cyanoamino)iminomethyl]amino]hexyl]imidodicarbonimidic Diamide; Chlorhexidine Diacetate Impurity A

Database IDs

• CAS Number: 152504-08-0
• PubChem SID: 162258200
• PubChem CID: 15224705

CALCULATED PROPERTIES

• Acid pKa: 10.019563
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -4.7123013
• LogD (pH = 7.4): -2.2182083
• Log P: 2.2015483
• Molar Refractivity: 135.5957 cm^3
• Polarizability: 38.35334 Å^3
• Polar Surface Area: 155.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 161-163°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C334995

An impurity standard for Chlorhexidine.

REFERENCES

• Revelle, L., et al.: J. Agric. Food Chem., 43, 1299 (1995)