1-(2-hydroxyethyl)-4-methylquinolin-1-ium bromide

• ChemBase编号: 170186
• 分子式: C12H14BrNO
• 平均质量: 268.14966
• 单一同位素质量: 267.02587607
• SMILES: c1ccc2c(c1)[n+](ccc2C)CCO.[Br-]
• Canonical SMILES: OCC[n+]1ccc(c2c1cccc2)C.[Br-]
• InChI: InChI=1S/C12H14NO.BrH/c1-10-6-7-13(8-9-14)12-5-3-2-4-11(10)12;/h2-7,14H,8-9H2,1H3;1H/q+1;/p-1
• InChIKey: KYKKLHZRZRYVRC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-4-methylquinolin-1-ium bromide
• IUPAC传统名: 1-(2-hydroxyethyl)-4-methylquinolin-1-ium bromide
• 别名: N-(2-Hydroxyethyl)-4-methylquinolinium Bromide; 1-(2-Hydroxyethyl)lepidinium Bromide; 1-(2-Hydroxyethyl)lepidinium Bromide

登记号

• CAS号: 26468-13-3
• PubChem SID: 164226096
• PubChem CID: 12016691

理论计算性质

• Acid pKa: 14.406252
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.3455977
• LogD (pH = 7.4): -2.3455977
• Log P: -2.3455977
• 摩尔折射率: 57.7177 cm^3
• 极化性: 23.231924 Å^3
• 极化表面积: 24.11 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: Methanol
• 外观: Off-White Solid