sulfuric acid; bis({3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol)

• ChemBase ID: 106982
• Molecular Formular: C38H46N4O6S
• Molecular Mass: 686.86004
• Monoisotopic Mass: 686.31380621
• SMILES: OS(=O)(=O)O.OC(C1C(C=C)C2CCN1CC2)c1ccnc2c1cccc2.OC(C1C(C=C)C2CCN1CC2)c1ccnc2c1cccc2
• Canonical SMILES: OS(=O)(=O)O.C=CC1C2CCN(C1C(c1ccnc3c1cccc3)O)CC2.C=CC1C2CCN(C1C(c1ccnc3c1cccc3)O)CC2
• InChI: InChI=1S/2C19H22N2O.H2O4S/c2*1-2-14-13-8-11-21(12-9-13)18(14)19(22)16-7-10-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,10,13-14,18-19,22H,1,8-9,11-12H2;(H2,1,2,3,4)
• InChIKey: CMNYQAQYVPZYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid; bis({3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol)
• IUPAC Traditional name: sulfuric acid; bis({3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol)
• Synonyms: CINCHONINE SULFATE

Database IDs

• CAS Number: 5949-16-6
• PubChem SID: 162093265
• PubChem CID: 44135474

CALCULATED PROPERTIES

• Acid pKa: 13.858289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6055858
• LogD (pH = 7.4): 0.9227169
• Log P: 2.6711352
• Molar Refractivity: 88.2304 cm^3
• Polarizability: 35.8717 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202126

MP Biomedicals Rare Chemical collection