5-[(3E)-4-(1H-indol-3-yl)-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: 187694
• 分子式: C25H27IN2O4
• 平均质量: 546.39735
• 单一同位素质量: 546.10155535
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1c[nH]c2c1cccc2.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1c[nH]c3c1cccc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H26N2O4.HI/c1-27(2)11-10-16-12-22-24(31-15-30-22)25(29-3)23(16)21(27)13-18(28)9-8-17-14-26-20-7-5-4-6-19(17)20;/h4-9,12,14,21H,10-11,13,15H2,1-3H3;1H
• InChIKey: ISYPNIWAHKQUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3E)-4-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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: 164243604
• PubChem CID: 44658141

理论计算性质

• Acid pKa: 16.17558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17966072
• LogD (pH = 7.4): -0.17966072
• Log P: -0.17966072
• 摩尔折射率: 131.562 cm^3
• 极化性: 47.23421 Å^3
• 极化表面积: 60.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds