4-methoxy-6,6-dimethyl-5-{2-oxo-3-[4-(propan-2-yloxy)phenyl]propyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 187846
• 分子式: C25H32INO5
• 平均质量: 553.42975
• 单一同位素质量: 553.13252113
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1ccc(OC(C)C)cc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)Cc1ccc(cc1)OC(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H32NO5.HI/c1-16(2)31-20-8-6-17(7-9-20)12-19(27)14-21-23-18(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22;/h6-9,13,16,21H,10-12,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: HBLMSDMFQBCVSW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6,6-dimethyl-5-{2-oxo-3-[4-(propan-2-yloxy)phenyl]propyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-[3-(4-isopropoxyphenyl)-2-oxopropyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164243756
• PubChem CID: 44655389

理论计算性质

• Acid pKa: 14.879831
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18780315
• LogD (pH = 7.4): -0.18780313
• Log P: -0.18780315
• 摩尔折射率: 130.4118 cm^3
• 极化性: 46.554676 Å^3
• 极化表面积: 53.99 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: Rare Derivatives of Natural Compounds