5-[3-(4-formyl-2-methoxyphenoxy)prop-1-yn-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 217791
• 分子式: C24H26INO6
• 平均质量: 551.37081
• 单一同位素质量: 551.08048556
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCOc1c(cc(C=O)cc1)OC)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1cc(C=O)ccc1OCC#CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C24H26NO6.HI/c1-25(2)10-9-17-13-21-23(31-15-30-21)24(28-4)22(17)18(25)6-5-11-29-19-8-7-16(14-26)12-20(19)27-3;/h7-8,12-14,18H,9-11,15H2,1-4H3;1H/q+1;/p-1
• InChIKey: PWUMOYSHXVWLFA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-formyl-2-methoxyphenoxy)prop-1-yn-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-[3-(4-formyl-2-methoxyphenoxy)prop-1-yn-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164273701
• PubChem CID: 16419550

理论计算性质

• Acid pKa: 17.357002
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0097516
• LogD (pH = 7.4): -1.0097516
• Log P: -1.0097516
• 摩尔折射率: 127.887 cm^3
• 极化性: 44.296875 Å^3
• 极化表面积: 63.22 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: I-
• 分类: Derivatives & analogs of Natural Compounds