5-[4-(4-ethoxyphenyl)-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: 195044
• 分子式: C25H30INO5
• 平均质量: 551.41387
• 单一同位素质量: 551.11687107
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C=Cc1ccc(cc1)OCC.[I-]
• Canonical SMILES: CCOc1ccc(cc1)C=CC(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C25H30NO5.HI/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22;/h6-11,14,21H,5,12-13,15-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: CIWAFXHZCWMNCQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-ethoxyphenyl)-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-[4-(4-ethoxyphenyl)-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: 164250954
• PubChem CID: 71753149

理论计算性质

• Acid pKa: 17.303967
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.079286024
• LogD (pH = 7.4): -0.079286024
• Log P: -0.079286024
• 摩尔折射率: 131.6873 cm^3
• 极化性: 46.385376 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-, CHCl3
• 简要说明: Z/E Isomers & Conformers
• 分类: Rare Derivatives of Natural Compounds