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

• ChemBase编号: 189667
• 分子式: C24H28INO5
• 平均质量: 537.38729
• 单一同位素质量: 537.101221
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1ccc(cc1)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C24H28NO5.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;/h5-10,13,20H,11-12,14-15H2,1-4H3;1H/q+1;/p-1/b8-5+
• InChIKey: GTYJKYYDFYIKGD-HAAWTFQLSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164245577
• PubChem CID: 44654921

理论计算性质

• Acid pKa: 17.303915
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.436094
• LogD (pH = 7.4): -0.436094
• Log P: -0.436094
• 摩尔折射率: 126.9387 cm^3
• 极化性: 44.545208 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 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