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

• ChemBase编号: 190510
• 分子式: C25H28BrNO7
• 平均质量: 534.39632
• 单一同位素质量: 533.10491424
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(OC)ccc1)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(c2)OC)OCO1.[Br-]
• InChI: InChI=1S/C25H28NO7.BrH/c1-26(14-21(28)30-3)11-10-18-19(13-26)23(31-4)25-24(32-15-33-25)22(18)20(27)9-8-16-6-5-7-17(12-16)29-2;/h5-9,12H,10-11,13-15H2,1-4H3;1H/q+1;/p-1/b9-8+
• InChIKey: ZMTKBSGFWRMOKW-HRNDJLQDSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164246420
• PubChem CID: 44657168

理论计算性质

• Acid pKa: 14.735901
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3589578
• LogD (pH = 7.4): -1.3589576
• Log P: -1.3589578
• 摩尔折射率: 134.1899 cm^3
• 极化性: 47.167892 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds