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

• ChemBase编号: 190335
• 分子式: C27H30BrNO6
• 平均质量: 544.4342
• 单一同位素质量: 543.12564969
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/C(=C/c1ccccc1)/C)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/C(=C/c2ccccc2)/C)OCO1.[Br-]
• InChI: InChI=1S/C27H30NO6.BrH/c1-18(14-19-8-6-5-7-9-19)10-11-22(29)24-20-12-13-28(2,16-23(30)31-3)15-21(20)25(32-4)27-26(24)33-17-34-27;/h5-11,14H,12-13,15-17H2,1-4H3;1H/q+1;/p-1/b11-10+,18-14+
• InChIKey: PVHDQZFNZBXBQS-FVGMXWLXSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164246245
• PubChem CID: 44655169

理论计算性质

• Acid pKa: 15.376558
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4307095
• LogD (pH = 7.4): -0.4307095
• Log P: -0.4307095
• 摩尔折射率: 142.3273 cm^3
• 极化性: 49.905212 Å^3
• 极化表面积: 71.06 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