4-methoxy-N,N-dimethyl-10-oxatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,12-hexaen-11-iminium perchlorate

• ChemBase编号: 199983
• 分子式: C16H16ClNO6
• 平均质量: 353.75434
• 单一同位素质量: 353.06661492
• SMILES: [Cl](=O)(=O)(=O)[O-].C1(=[N+](C)C)Oc2c3c(c(ccc3C=C1)OC)ccc2
• Canonical SMILES: [O-][Cl](=O)(=O)=O.COc1ccc2c3c1cccc3OC(=[N+](C)C)C=C2
• InChI: InChI=1S/C16H16NO2.ClHO4/c1-17(2)15-10-8-11-7-9-13(18-3)12-5-4-6-14(19-15)16(11)12;2-1(3,4)5/h4-10H,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: ZETGFCMSVCHQQU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N,N-dimethyl-10-oxatricyclo[7.4.1.0^5,^1^4]tetradeca-1(14),2,4,6,8,12-hexaen-11-iminium perchlorate
• IUPAC传统名: 4-methoxy-N,N-dimethyl-10-oxatricyclo[7.4.1.0^5,^1^4]tetradeca-1(14),2,4,6,8,12-hexaen-11-iminium perchlorate

登记号

• PubChem SID: 164255893
• PubChem CID: 13383569

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.24829689
• LogD (pH = 7.4): -0.24829689
• Log P: -0.24829689
• 摩尔折射率: 87.5274 cm^3
• 极化性: 30.398336 Å^3
• 极化表面积: 21.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: ClO4-
• 分类: Derivatives & analogs of Natural Compounds