bis(5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium) sulfate

• ChemBase ID: 102376
• Molecular Formular: C38H46N4O6S
• Molecular Mass: 686.86004
• Monoisotopic Mass: 686.31380621
• SMILES: OC(C1CC2CC[NH+]1CC2C=C)c1ccnc2ccccc12.OC(C1CC2CC[NH+]1CC2C=C)c1ccnc2ccccc12.[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].C=CC1C[NH+]2CCC1CC2C(c1ccnc2c1cccc2)O.C=CC1C[NH+]2CCC1CC2C(c1ccnc2c1cccc2)O
• InChI: InChI=1S/2C19H22N2O.H2O4S/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)
• InChIKey: WBBHOISPYYYBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium) sulfate
• IUPAC Traditional name: bis(5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium) sulfate
• Synonyms: Cinchonan-9(S)-ol hemisulfate salt; CINCHONINE

Database IDs

• CAS Number: 5949-16-6
• EC Number: 227-708-4
• PubChem SID: 162088425
• PubChem CID: 22228

CALCULATED PROPERTIES

• Acid pKa: 13.8773155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.60487753
• LogD (pH = 7.4): 0.92435837
• Log P: 2.6711352
• Molar Refractivity: 99.2473 cm^3
• Polarizability: 35.79524 Å^3
• Polar Surface Area: 37.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02101390

Hemisulfate
Crystalline