bis((S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol); sulfuric acid

• ChemBase ID: 130720
• Molecular Formular: C38H46N4O6S
• Molecular Mass: 686.86004
• Monoisotopic Mass: 686.31380621
• SMILES: C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](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)/t2*13-,14-,18+,19-;/m00./s1
• InChIKey: WBBHOISPYYYBTC-SJFRDBBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol); sulfuric acid
• IUPAC Traditional name: bis((+)-cinconine); sulfuric acid
• Synonyms: Cinchonine hemisulfate salt; 弱金鸡纳碱 半硫酸盐; 辛可宁 半硫酸盐

Database IDs

• CAS Number: 5949-16-6
• EC Number: 227-708-4
• MDL Number: MFCD00035639
• PubChem SID: 162224998; 24892908
• PubChem CID: 11948449

CALCULATED PROPERTIES

• Acid pKa: 13.8773155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60487753
• LogD (pH = 7.4): 0.92435837
• 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

PROPERTIES

Safety Information

• RTECS: GD3800000
• German water hazard class: 3