1-[(4,5-dimethoxy-2-sulfonatophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium

• ChemBase编号: 189906
• 分子式: C20H21NO7S
• 平均质量: 419.44824
• 单一同位素质量: 419.10387302
• SMILES: S(=O)(=O)(c1c(Cc2[nH+]ccc3c2cc(c(c3)OC)OC)cc(c(c1)OC)OC)[O-]
• Canonical SMILES: COc1cc(c(cc1OC)Cc1[nH+]ccc2c1cc(OC)c(c2)OC)S(=O)(=O)[O-]
• InChI: InChI=1S/C20H21NO7S/c1-25-16-8-12-5-6-21-15(14(12)10-18(16)27-3)7-13-9-17(26-2)19(28-4)11-20(13)29(22,23)24/h5-6,8-11H,7H2,1-4H3,(H,22,23,24)
• InChIKey: JNZBTPZSMODXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethoxy-2-sulfonatophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium
• IUPAC传统名: 1-[(4,5-dimethoxy-2-sulfonatophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium

登记号

• PubChem SID: 164245816
• PubChem CID: 4209060

理论计算性质

• Acid pKa: -2.2737525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.28928712
• LogD (pH = 7.4): -0.122459896
• Log P: -0.3662127
• 摩尔折射率: 106.5265 cm^3
• 极化性: 43.109123 Å^3
• 极化表面积: 108.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds