9-[(2E)-3-(4-ethoxy-3-methoxyphenyl)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: 190517
• 分子式: C27H32BrNO8
• 平均质量: 578.44888
• 单一同位素质量: 577.13112899
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(c(cc1)OCC)OC)CC[N+](C2)(CC(=O)OC)C.[Br-]
• Canonical SMILES: CCOc1ccc(cc1OC)/C=C/C(=O)c1c2CC[N+](Cc2c(c2c1OCO2)OC)(C)CC(=O)OC.[Br-]
• InChI: InChI=1S/C27H32NO8.BrH/c1-6-34-21-10-8-17(13-22(21)31-3)7-9-20(29)24-18-11-12-28(2,15-23(30)32-4)14-19(18)25(33-5)27-26(24)35-16-36-27;/h7-10,13H,6,11-12,14-16H2,1-5H3;1H/q+1;/p-1/b9-7+
• InChIKey: AAYHHYYCXHQPFN-BXTVWIJMSA-M

名称和登记号

名称

• IUPAC标准名: 9-[(2E)-3-(4-ethoxy-3-methoxyphenyl)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-ethoxy-3-methoxyphenyl)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: 164246427
• PubChem CID: 44659546

理论计算性质

• Acid pKa: 14.697661
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.159821
• LogD (pH = 7.4): -1.1598209
• Log P: -1.159821
• 摩尔折射率: 145.4017 cm^3
• 极化性: 51.54105 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 10
• 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