N-benzyl-1-carbamimidamido-N-methylmethanimidamide hydrochloride

• ChemBase ID: 161643
• Molecular Formular: C10H16ClN5
• Molecular Mass: 241.72054
• Monoisotopic Mass: 241.10942322
• SMILES: N(C(=N)NC(=N)N)(Cc1ccccc1)C.Cl
• Canonical SMILES: CN(C(=N)NC(=N)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C10H15N5.ClH/c1-15(10(13)14-9(11)12)7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H5,11,12,13,14);1H
• InChIKey: RUGYBCQULDGYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-carbamimidamido-N-methylmethanimidamide hydrochloride
• IUPAC Traditional name: N-benzyl-1-carbamimidamido-N-methylmethanimidamide hydrochloride
• Synonyms: N-Methyl-N-(phenylmethyl)-imidodicarbonimidic Diamide Hydrochloride; N-Methyl-N-(phenylmethyl)-imidodicarbonimidic Diamide Monohydrochloride; 1-Benzyl-1-methylbiguanide Hydrochloride

Database IDs

• CAS Number: 2123-07-1
• PubChem SID: 162255778
• PubChem CID: 11817343

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.0212092
• LogD (pH = 7.4): -3.8007464
• Log P: 0.80604386
• Molar Refractivity: 81.2553 cm^3
• Polarizability: 22.551712 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B285670

Biguanide derivative with antiviral effect on vaccinia and influenza A viruses.

REFERENCES

• Fara, G. et al.; Pharmacol. Res. 6, 117 (1974)