N,N-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-iminium perchlorate

• ChemBase编号: 186463
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: [Cl](=O)(=O)(=O)[O-].c12c3oc(=[N+](C)C)ccc3cc3c1N(CCC3)CCC2
• Canonical SMILES: [O-][Cl](=O)(=O)=O.C[N+](=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3)C
• InChI: InChI=1S/C17H21N2O.ClHO4/c1-18(2)15-8-7-13-11-12-5-3-9-19-10-4-6-14(16(12)19)17(13)20-15;2-1(3,4)5/h7-8,11H,3-6,9-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: RKZNZIRDILCTQM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-iminium perchlorate
• IUPAC传统名: N,N-dimethyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-iminium perchlorate

登记号

• PubChem SID: 164242373
• PubChem CID: 44667304

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.42660144
• LogD (pH = 7.4): -0.419897
• Log P: -0.41981083
• 摩尔折射率: 94.8638 cm^3
• 极化性: 30.903315 Å^3
• 极化表面积: 15.48 Å^2
• 可自由旋转的化学键: 0
• 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: Rare Derivatives of Natural Compounds