16,17-dimethoxy-5,7-dioxa-13λ5-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),3,8,14,16,18,20-octaen-13-ylium hydrogen sulfate

• ChemBase编号: 184524
• 分子式: C20H19NO8S
• 平均质量: 433.43176
• 单一同位素质量: 433.08313757
• SMILES: [n+]12c(c3c(cc4c(c3)OCO4)CC2)cc2c(c1)c(c(cc2)OC)OC.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1
• InChI: InChI=1S/C20H18NO4.H2O4S/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: JISRTQBQFQMSLG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-5,7-dioxa-13λ^5-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^5,^2^0]henicosa-1(13),2(10),3,8,14,16,18,20-octaen-13-ylium hydrogen sulfate
• IUPAC传统名: 16,17-dimethoxy-5,7-dioxa-13λ^5-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^5,^2^0]henicosa-1(13),2(10),3,8,14,16,18,20-octaen-13-ylium hydrogensulfate

登记号

• PubChem SID: 164240434
• PubChem CID: 12457

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2833123
• LogD (pH = 7.4): -1.2833123
• Log P: -1.2833123
• 摩尔折射率: 93.5233 cm^3
• 极化性: 38.453724 Å^3
• 极化表面积: 40.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HSO4-
• 分类: Genuine Natural Compounds