1-[amino(4-methylpiperazin-1-yl)methylidene]guanidine dihydrochloride

• ChemBase编号: 241694
• 分子式: C7H18Cl2N6
• 平均质量: 257.16402
• 单一同位素质量: 256.09699997
• SMILES: N(=C(\N1CCN(CC1)C)/N)/C(=N)N.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)/C(=N/C(=N)N)/N.Cl.Cl
• InChI: InChI=1S/C7H16N6.2ClH/c1-12-2-4-13(5-3-12)7(10)11-6(8)9;;/h2-5H2,1H3,(H5,8,9,10,11);2*1H
• InChIKey: QJYSUWVNNKZHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[amino(4-methylpiperazin-1-yl)methylidene]guanidine dihydrochloride
• IUPAC传统名: 1-[amino(4-methylpiperazin-1-yl)methylidene]guanidine dihydrochloride
• 别名: 1-[amino(4-methylpiperazin-1-yl)methylidene]guanidine dihydrochloride

登记号

• MDL号: MFCD22565894
• PubChem SID: 164297604
• PubChem CID: 12256110

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.592829
• LogD (pH = 7.4): -4.005572
• Log P: -1.5110463
• 摩尔折射率: 62.4 cm^3
• 极化性: 19.30548 Å^3
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.408

产品相关信息

• 纯度: 95%