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 ID: 180871
• Molecular Formular: C40H52N6O12S3
• Molecular Mass: 905.06888
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236781
• PubChem CID: 52993140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2903372
• LogD (pH = 7.4): 2.535176
• Log P: 2.8951008
• Molar Refractivity: 95.6836 cm^3
• Polarizability: 37.693115 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 1,5 H2SO4
• Classification: Rare Derivatives of Natural Compounds