bis(2-methyl-5-(2-{2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}ethyl)pyridine); tris(sulfuric acid)

• ChemBase编号: 180871
• 分子式: C40H52N6O12S3
• 平均质量: 905.06888
• 单一同位素质量: 904.28053413
• SMILES: c12c(n(c3c1cccc3)CCc1cnc(cc1)C)CCN(C2)C.c12c(n(c3c1cccc3)CCc1cnc(cc1)C)CCN(C2)C.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CN1CCc2c(C1)c1ccccc1n2CCc1ccc(nc1)C.CN1CCc2c(C1)c1ccccc1n2CCc1ccc(nc1)C
• InChI: InChI=1S/2C20H23N3.3H2O4S/c2*1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23;3*1-5(2,3)4/h2*3-8,13H,9-12,14H2,1-2H3;3*(H2,1,2,3,4)
• InChIKey: AZSFNWOLLIAEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-methyl-5-(2-{2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}ethyl)pyridine); tris(sulfuric acid)
• IUPAC传统名: bis(2-methyl-5-(2-{2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-yl}ethyl)pyridine); tris(sulfuric acid)

登记号

• PubChem SID: 164236781
• PubChem CID: 52993140

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2903372
• LogD (pH = 7.4): 2.535176
• Log P: 2.8951008
• 摩尔折射率: 95.6836 cm^3
• 极化性: 37.693115 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 1,5 H2SO4
• 分类: Rare Derivatives of Natural Compounds