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

• ChemBase编号: 190392
• 分子式: C27H28IN5O3
• 平均质量: 597.44739
• 单一同位素质量: 597.12368778
• SMILES: c1(n(nnn1)C(c1ccccc1)c1ccccc1)C1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1nnnn1C(c1ccccc1)c1ccccc1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C27H28N5O3.HI/c1-32(2)15-14-20-16-21-25(35-17-34-21)26(33-3)22(20)24(32)27-28-29-30-31(27)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-13,16,23-24H,14-15,17H2,1-3H3;1H/q+1;/p-1
• InChIKey: BPJPWBIVGSKMCA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[1-(diphenylmethyl)-1H-1,2,3,4-tetrazol-5-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-[1-(diphenylmethyl)-1,2,3,4-tetrazol-5-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: 164246302
• PubChem CID: 44655072

理论计算性质

• Acid pKa: 17.974974
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15553172
• LogD (pH = 7.4): 0.15553172
• Log P: 0.15553172
• 摩尔折射率: 156.1109 cm^3
• 极化性: 50.757755 Å^3
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5
• 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