1-carbamimidamido-N-(3,4-dimethylphenyl)methanimidamide hydrochloride

• ChemBase ID: 77259
• Molecular Formular: C10H16ClN5
• Molecular Mass: 241.72054
• Monoisotopic Mass: 241.10942322
• SMILES: N(C(=N)Nc1ccc(c(c1)C)C)C(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C10H15N5.ClH/c1-6-3-4-8(5-7(6)2)14-10(13)15-9(11)12;/h3-5H,1-2H3,(H6,11,12,13,14,15);1H
• InChIKey: VJKZPYWWOZTEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3,4-dimethylphenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3,4-dimethylphenyl)methanimidamide hydrochloride
• Synonyms: N-(3,4-Dimethylphenyl)imidodicarbonimidic diamide hydrochloride

Database IDs

• MDL Number: MFCD07021299
• PubChem SID: 162042132
• PubChem CID: 18950009

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.9510314
• LogD (pH = 7.4): -1.5662885
• Log P: 1.7529058
• Molar Refractivity: 82.9888 cm^3
• Polarizability: 22.399572 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true