9-[(2E)-3-(4-chlorophenyl)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: 190122
• 分子式: C24H25BrClNO6
• 平均质量: 538.8154
• 单一同位素质量: 537.05537721
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(Cl)cc1)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)Cl)OCO1.[Br-]
• InChI: InChI=1S/C24H25ClNO6.BrH/c1-26(13-20(28)29-2)11-10-17-18(12-26)22(30-3)24-23(31-14-32-24)21(17)19(27)9-6-15-4-7-16(25)8-5-15;/h4-9H,10-14H2,1-3H3;1H/q+1;/p-1/b9-6+
• InChIKey: NVWVQIAQCOIGHO-MLBSPLJJSA-M

名称和登记号

名称

• IUPAC标准名: 9-[(2E)-3-(4-chlorophenyl)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-(4-chlorophenyl)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: 164246032
• PubChem CID: 44659955

理论计算性质

• Acid pKa: 15.138901
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5972418
• LogD (pH = 7.4): -0.59724176
• Log P: -0.5972418
• 摩尔折射率: 132.5315 cm^3
• 极化性: 46.530212 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: Isomers or Conformers
• 分类: Derivatives & analogs of Natural Compounds