2-[2-oxo-2-(4-phenylphenyl)ethyl]isoquinolin-2-ium bromide

• ChemBase编号: 83218
• 分子式: C23H18BrNO
• 平均质量: 404.29912
• 单一同位素质量: 403.0571762
• SMILES: [n+]1(cc2ccccc2cc1)CC(=O)c1ccc(cc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C[n+]1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C23H18NO.BrH/c25-23(17-24-15-14-19-8-4-5-9-22(19)16-24)21-12-10-20(11-13-21)18-6-2-1-3-7-18;/h1-16H,17H2;1H/q+1;/p-1
• InChIKey: QXNMGEZJXDXNTN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(4-phenylphenyl)ethyl]isoquinolin-2-ium bromide
• IUPAC传统名: 2-[2-oxo-2-(4-phenylphenyl)ethyl]isoquinolin-2-ium bromide
• 别名: 2-(2-[1,1'-biphenyl]-4-yl-2-oxoethyl)isoquinolinium bromide

登记号

• MDL号: MFCD00206842
• PubChem SID: 162070337
• PubChem CID: 2779883

理论计算性质

• Acid pKa: 15.069323
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6811295
• LogD (pH = 7.4): 0.6811295
• Log P: 0.6811295
• 摩尔折射率: 101.5446 cm^3
• 极化性: 41.703804 Å^3
• 极化表面积: 20.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true