2-{[3-(isoquinolin-2-ium-2-ylmethyl)-2,4,6-trimethylphenyl]methyl}isoquinolin-2-ium dichloride

• ChemBase编号: 81441
• 分子式: C29H28Cl2N2
• 平均质量: 475.45202
• 单一同位素质量: 474.16295427
• SMILES: [n+]1(ccc2ccccc2c1)Cc1c(c(c(cc1C)C)C[n+]1ccc2ccccc2c1)C.[Cl-].[Cl-]
• Canonical SMILES: Cc1cc(C)c(c(c1C[n+]1ccc2c(c1)cccc2)C)C[n+]1ccc2c(c1)cccc2.[Cl-].[Cl-]
• InChI: InChI=1S/C29H28N2.2ClH/c1-21-16-22(2)29(20-31-15-13-25-9-5-7-11-27(25)18-31)23(3)28(21)19-30-14-12-24-8-4-6-10-26(24)17-30;;/h4-18H,19-20H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: GPKIPCVIKNWFOK-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 2-{[3-(isoquinolin-2-ium-2-ylmethyl)-2,4,6-trimethylphenyl]methyl}isoquinolin-2-ium dichloride
• IUPAC传统名: 2-{[3-(isoquinolin-2-ium-2-ylmethyl)-2,4,6-trimethylphenyl]methyl}isoquinolin-2-ium dichloride
• 别名: 2-[3-(isoquinolinium-2-ylmethyl)-2,4,6-trimethylbenzyl]isoquinolinium dichloride

登记号

• MDL号: MFCD00278160
• PubChem SID: 162068560
• PubChem CID: 2777333

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.3806719
• LogD (pH = 7.4): -1.3806719
• Log P: -1.3806719
• 摩尔折射率: 131.3042 cm^3
• 极化性: 52.32186 Å^3
• 极化表面积: 7.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true