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

• ChemBase编号: 189841
• 分子式: C27H30BrNO7
• 平均质量: 560.4336
• 单一同位素质量: 559.12056431
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)OCC=C)CC[N+](C2)(CC(=O)OC)C.[Br-]
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C(=O)c1c2CC[N+](Cc2c(c2c1OCO2)OC)(C)CC(=O)OC.[Br-]
• InChI: InChI=1S/C27H30NO7.BrH/c1-5-14-33-19-9-6-18(7-10-19)8-11-22(29)24-20-12-13-28(2,16-23(30)31-3)15-21(20)25(32-4)27-26(24)34-17-35-27;/h5-11H,1,12-17H2,2-4H3;1H/q+1;/p-1/b11-8+
• InChIKey: MCBMOLFORSOTPY-YGCVIUNWSA-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-(prop-2-en-1-yloxy)phenyl]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-(prop-2-en-1-yloxy)phenyl]prop-2-enoyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

登记号

• PubChem SID: 164245751
• PubChem CID: 44660094

理论计算性质

• Acid pKa: 15.159964
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6277079
• LogD (pH = 7.4): -0.6277079
• Log P: -0.6277079
• 摩尔折射率: 143.3526 cm^3
• 极化性: 50.594345 Å^3
• 极化表面积: 80.29 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