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

• ChemBase ID: 180967
• Molecular Formular: C29H28N2O6S2
• Molecular Mass: 564.67242
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236877
• PubChem CID: 52993145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7125833
• LogD (pH = 7.4): 3.3451767
• Log P: 3.6927419
• Molar Refractivity: 88.494 cm^3
• Polarizability: 35.118473 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Naphtalene disulphonate
• Classification: Derivatives & analogs of Natural Compounds