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

• ChemBase编号: 192167
• 分子式: C24H30INO5
• 平均质量: 539.40317
• 单一同位素质量: 539.11687107
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCc1ccc(cc1)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCc1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C24H30NO5.HI/c1-25(2)12-11-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)8-5-16-6-9-19(27-3)10-7-16;/h6-7,9-10,13,20H,5,8,11-12,14-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: HTQVWWVMQIISCH-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164248077
• PubChem CID: 44657887

理论计算性质

• Acid pKa: 17.208717
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5166175
• LogD (pH = 7.4): -0.5166175
• Log P: -0.5166175
• 摩尔折射率: 125.8454 cm^3
• 极化性: 44.716225 Å^3
• 极化表面积: 53.99 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