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

• ChemBase编号: 187748
• 分子式: C25H30INO6
• 平均质量: 567.41327
• 单一同位素质量: 567.11178569
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1cc(c(cc1)OC)OC.[I-]
• Canonical SMILES: COc1cc(/C=C/C(=O)CC2c3c(CC[N+]2(C)C)cc2c(c3OC)OCO2)ccc1OC.[I-]
• InChI: InChI=1S/C25H30NO6.HI/c1-26(2)11-10-17-13-22-24(32-15-31-22)25(30-5)23(17)19(26)14-18(27)8-6-16-7-9-20(28-3)21(12-16)29-4;/h6-9,12-13,19H,10-11,14-15H2,1-5H3;1H/q+1;/p-1/b8-6+
• InChIKey: TUSPALWKYSBDRR-WVLIHFOGSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243658
• PubChem CID: 44658103

理论计算性质

• Acid pKa: 16.792799
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59376526
• LogD (pH = 7.4): -0.59376526
• Log P: -0.59376526
• 摩尔折射率: 133.4019 cm^3
• 极化性: 47.0734 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