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

• ChemBase编号: 187866
• 分子式: C24H30INO6
• 平均质量: 555.40257
• 单一同位素质量: 555.11178569
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1cc(c(cc1)OC)OC.[I-]
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C24H30NO6.HI/c1-25(2)9-8-16-12-21-23(31-14-30-21)24(29-5)22(16)18(25)13-17(26)10-15-6-7-19(27-3)20(11-15)28-4;/h6-7,11-12,18H,8-10,13-14H2,1-5H3;1H/q+1;/p-1
• InChIKey: FJKWMWKDAFMCPT-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243776
• PubChem CID: 44657641

理论计算性质

• Acid pKa: 14.565436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1188574
• LogD (pH = 7.4): -1.1188574
• Log P: -1.1188574
• 摩尔折射率: 127.7076 cm^3
• 极化性: 45.40737 Å^3
• 极化表面积: 63.22 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