1-carbamimidamido-N-[2-(4-methoxyphenyl)ethyl]-N-methylmethanimidamide hydrochloride

• ChemBase编号: 191582
• 分子式: C12H20ClN5O
• 平均质量: 285.7731
• 单一同位素质量: 285.13563797
• SMILES: C(=N)(NC(=N)N)N(CCc1ccc(cc1)OC)C.Cl
• Canonical SMILES: COc1ccc(cc1)CCN(C(=N)NC(=N)N)C.Cl
• InChI: InChI=1S/C12H19N5O.ClH/c1-17(12(15)16-11(13)14)8-7-9-3-5-10(18-2)6-4-9;/h3-6H,7-8H2,1-2H3,(H5,13,14,15,16);1H
• InChIKey: BAXWTDOYKNGHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-[2-(4-methoxyphenyl)ethyl]-N-methylmethanimidamide hydrochloride
• IUPAC传统名: 1-carbamimidamido-N-[2-(4-methoxyphenyl)ethyl]-N-methylmethanimidamide hydrochloride

登记号

• PubChem SID: 164247492
• PubChem CID: 52993722

理论计算性质

• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.8883445
• LogD (pH = 7.4): -3.587643
• Log P: 0.9370338
• 摩尔折射率: 92.4735 cm^3
• 极化性: 26.84203 Å^3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds