5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole; naphthalene-2,6-disulfonic acid

• ChemBase编号: 180967
• 分子式: C29H28N2O6S2
• 平均质量: 564.67242
• 单一同位素质量: 564.13887863
• SMILES: n1(c2c(c3c1cccc3)CN(CC2)C)Cc1ccccc1.S(=O)(=O)(c1cc2c(cc(S(=O)(=O)O)cc2)cc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O.CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/C19H20N2.C10H8O6S2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: KPVSYPYZUMHNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole; naphthalene-2,6-disulfonic acid
• IUPAC传统名: 2,6-naphthalenedisulfonic acid; mebhydrolin

登记号

• PubChem SID: 164236877
• PubChem CID: 52993145

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7125833
• LogD (pH = 7.4): 3.3451767
• Log P: 3.6927419
• 摩尔折射率: 88.494 cm^3
• 极化性: 35.118473 Å^3
• 极化表面积: 8.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Naphtalene disulphonate
• 分类: Derivatives & analogs of Natural Compounds