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

• ChemBase编号: 161643
• 分子式: C10H16ClN5
• 平均质量: 241.72054
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-carbamimidamido-N-methylmethanimidamide hydrochloride
• IUPAC传统名: N-benzyl-1-carbamimidamido-N-methylmethanimidamide hydrochloride
• 别名: N-Methyl-N-(phenylmethyl)-imidodicarbonimidic Diamide Hydrochloride; N-Methyl-N-(phenylmethyl)-imidodicarbonimidic Diamide Monohydrochloride; 1-Benzyl-1-methylbiguanide Hydrochloride

登记号

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

理论计算性质

• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.0212092
• LogD (pH = 7.4): -3.8007464
• Log P: 0.80604386
• 摩尔折射率: 81.2553 cm^3
• 极化性: 22.551712 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B285670

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

参考文献

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