4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-9-[(2E)-3-(4-methylphenyl)prop-2-enoyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase编号: 190331
• 分子式: C25H28BrNO6
• 平均质量: 518.39692
• 单一同位素质量: 517.10999962
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)C)CC[N+](C2)(CC(=O)OC)C.[Br-]
• Canonical SMILES: COC(=O)C[N+]1(C)CCc2c(C1)c(OC)c1c(c2C(=O)/C=C/c2ccc(cc2)C)OCO1.[Br-]
• InChI: InChI=1S/C25H28NO6.BrH/c1-16-5-7-17(8-6-16)9-10-20(27)22-18-11-12-26(2,14-21(28)29-3)13-19(18)23(30-4)25-24(22)31-15-32-25;/h5-10H,11-15H2,1-4H3;1H/q+1;/p-1/b10-9+
• InChIKey: ZWJMOUDQOCNUMP-RRABGKBLSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-9-[(2E)-3-(4-methylphenyl)prop-2-enoyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
• IUPAC传统名: 4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-9-[(2E)-3-(4-methylphenyl)prop-2-enoyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

登记号

• PubChem SID: 164246241
• PubChem CID: 44660298

理论计算性质

• Acid pKa: 15.21952
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6878651
• LogD (pH = 7.4): -0.6878651
• Log P: -0.6878651
• 摩尔折射率: 132.7679 cm^3
• 极化性: 46.394867 Å^3
• 极化表面积: 71.06 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: Br-
• 简要说明: 2 Isomers (~6:1)
• 分类: Derivatives & analogs of Natural Compounds