4-methoxy-6,6-dimethyl-5-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 187778
• 分子式: C24H30INO7
• 平均质量: 571.40197
• 单一同位素质量: 571.10670031
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc(c(c(c1)OC)OC)OC.[I-]
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C24H30NO7.HI/c1-25(2)8-7-14-9-20-23(32-13-31-20)24(30-6)21(14)16(25)12-17(26)15-10-18(27-3)22(29-5)19(11-15)28-4;/h9-11,16H,7-8,12-13H2,1-6H3;1H/q+1;/p-1
• InChIKey: OYGNBTVFZGWTCY-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6,6-dimethyl-5-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 4-methoxy-6,6-dimethyl-5-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164243688
• PubChem CID: 44659398

理论计算性质

• Acid pKa: 14.686556
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.686255
• LogD (pH = 7.4): -1.686255
• Log P: -1.686255
• 摩尔折射率: 129.7149 cm^3
• 极化性: 46.090572 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds