bis(1-(4-chlorophenyl)guanidine); carbonic acid

• ChemBase ID: 108905
• Molecular Formular: C15H18Cl2N6O3
• Molecular Mass: 401.24782
• Monoisotopic Mass: 400.08174383
• SMILES: OC(=O)O.NC(=N)Nc1ccc(Cl)cc1.NC(=N)Nc1ccc(Cl)cc1
• Canonical SMILES: NC(=N)Nc1ccc(cc1)Cl.NC(=N)Nc1ccc(cc1)Cl.OC(=O)O
• InChI: InChI=1S/2C7H8ClN3.CH2O3/c2*8-5-1-3-6(4-2-5)11-7(9)10;2-1(3)4/h2*1-4H,(H4,9,10,11);(H2,2,3,4)
• InChIKey: QOIHQSHQPCRCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(4-chlorophenyl)guanidine); carbonic acid
• IUPAC Traditional name: bis(1-(4-chlorophenyl)guanidine); soda
• Synonyms: 4-CHLOROPHENYLGUANIDINE CARBONATE

Database IDs

• CAS Number: 61705-88-2
• PubChem SID: 162094471
• PubChem CID: 2757787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8620986
• LogD (pH = 7.4): -0.72423476
• Log P: 1.5512835
• Molar Refractivity: 56.9966 cm^3
• Polarizability: 17.035418 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true