benzyl(1-hydroxy-1-phenylpropan-2-yl)dimethylazanium bromide

• ChemBase编号: 85190
• 分子式: C18H24BrNO
• 平均质量: 350.29326
• 单一同位素质量: 349.10412639
• SMILES: [N+](C(C(c1ccccc1)O)C)(Cc1ccccc1)(C)C.[Br-]
• Canonical SMILES: OC(C([N+](Cc1ccccc1)(C)C)C)c1ccccc1.[Br-]
• InChI: InChI=1S/C18H24NO.BrH/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16;/h4-13,15,18,20H,14H2,1-3H3;1H/q+1;/p-1
• InChIKey: DSUGMMVBRSBBCH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: benzyl(1-hydroxy-1-phenylpropan-2-yl)dimethylazanium bromide
• IUPAC传统名: benzyl(1-hydroxy-1-phenylpropan-2-yl)dimethylazanium bromide
• 别名: benzyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide

登记号

• MDL号: MFCD00061395
• PubChem SID: 162072306
• PubChem CID: 2795204

理论计算性质

• Acid pKa: 12.605753
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.7369802
• LogD (pH = 7.4): -0.7369295
• Log P: -0.73698086
• 摩尔折射率: 95.5082 cm^3
• 极化性: 33.096134 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true