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

• ChemBase ID: 102715
• Molecular Formular: C40H50N4O8S
• Molecular Mass: 746.912
• Monoisotopic Mass: 746.33493558
• SMILES: COc1cc2c(cc1)nccc2C(O)C1CC2CCN1CC2C=C.COc1cc2c(cc1)nccc2C(O)C1CC2CCN1CC2C=C.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(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/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)
• InChIKey: RONWGALEIBILOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6119-70-6; 6591-63-5
• EC Number: 200-046-3
• PubChem SID: 162088500
• PubChem CID: 23424040

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 212-214°C (dec.); 228°C

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Protect from light
• RTECS: VA5605000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22; R:22-36/37/38
• Safety Statements: S:26-36/37/39-46; S:26-46-36/37/39

Product Information

• Purity: 90-95%

DETAILS

MP Biomedicals - 02102792

Hemisulfate
Crystalline
Purity: 90-95%
A potassium channel blocker.

MP Biomedicals - 02102791

Crystalline
A sodium channel blocker.