sulfuric acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 111119
• Molecular Formular: C20H26N2O6S
• Molecular Mass: 422.49524
• Monoisotopic Mass: 422.15115756
• SMILES: COc1cc2c(cc1)nccc2C(O)C1CC2CCN1CC2C=C.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)
• InChIKey: AKYHKWQPZHDOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: sulfuric acid quinidine, dihydrate
• Synonyms: QUININE ACID SULFATE

Database IDs

• PubChem SID: 162106470
• PubChem CID: 11069

CALCULATED PROPERTIES

• Acid pKa: 13.892048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.6936 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217848

MP Biomedicals Rare Chemical collection