5-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 187849
• 分子式: C21H26INO5
• 平均质量: 499.33931
• 单一同位素质量: 499.08557094
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(oc(c1)C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc(oc1C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H26NO5.HI/c1-12-8-15(13(2)27-12)17(23)10-16-19-14(6-7-22(16,3)4)9-18-20(21(19)24-5)26-11-25-18;/h8-9,16H,6-7,10-11H2,1-5H3;1H/q+1;/p-1
• InChIKey: VSBKPNXVVIKJOV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-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-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164243759
• PubChem CID: 44654952

理论计算性质

• Acid pKa: 14.100581
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.673873
• LogD (pH = 7.4): -1.6738728
• Log P: -1.673873
• 摩尔折射率: 113.1381 cm^3
• 极化性: 38.92101 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds