bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride

• ChemBase编号: 287091
• 分子式: C19H42ClNO2
• 平均质量: 351.99528
• 单一同位素质量: 351.29040727
• SMILES: CCCCCCCCCCCCCC[N+](CCO)(CCO)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](CCO)(CCO)C.[Cl-]
• InChI: InChI=1S/C19H42NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2,16-18-21)17-19-22;/h21-22H,3-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: AVOOFNQIYITEED-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride
• IUPAC传统名: bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride
• 别名: Bis-(2-Hydroxyethyl)methyl-tetradecylammonium chloride

登记号

• CAS号: 60687-90-3
• PubChem SID: 180672622
• PubChem CID: 21149487

理论计算性质

• Acid pKa: 13.66683
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.41721454
• LogD (pH = 7.4): 0.41721895
• Log P: 0.41721448
• 摩尔折射率: 108.3699 cm^3
• 极化性: 38.437824 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%