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

• ChemBase编号: 190168
• 分子式: C26H30BrNO8
• 平均质量: 564.4223
• 单一同位素质量: 563.11547893
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(c(OC)ccc1)OC)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/c2cccc(c2OC)OC)OCO1.[Br-]
• InChI: InChI=1S/C26H30NO8.BrH/c1-27(14-21(29)31-3)12-11-17-18(13-27)24(33-5)26-25(34-15-35-26)22(17)19(28)10-9-16-7-6-8-20(30-2)23(16)32-4;/h6-10H,11-15H2,1-5H3;1H/q+1;/p-1/b10-9+
• InChIKey: IUNIEAYQVKASQP-RRABGKBLSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164246078
• PubChem CID: 44658056

理论计算性质

• Acid pKa: 14.158186
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.516629
• LogD (pH = 7.4): -1.5166287
• Log P: -1.516629
• 摩尔折射率: 140.6531 cm^3
• 极化性: 49.70922 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 9
• 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 (~3:1)
• 分类: Derivatives & analogs of Natural Compounds