Synonyms
6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol hemisulfate hydrate
IUPAC Name
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrate;
Molecular Weight
782.9
Molecular Formula
C40H54N4O10S;
Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)O;
InChI
InChI=1S/2C20H24N2O2.H₂O4S.2H₂O/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);2*1H2/t2*13-,14-,19+,20-;/m0/s1
InChI Key
ZHNFLHYOFXQIOW-AHSOWCEXSA-N
Melting Point
212-214 °C
Purity
98%+
Solubility
Slightly sol in water and soluble in alcohol.;
Color Form
Occurs as fine, needle-like, white crystals which frequently cohere in masses or as a fine, white powder.;
Complexity
538
Covalently-Bonded Unit Count
5
Decomposition
When heated to decomposition it emits very toxic fumes of /nitrogen oxides and sulfur oxides/.;
Defined Atom Stereocenter Count
8
Exact Mass
782.35606511
H-Bond Acceptor
14
H-Bond Donor
6
Heavy Atom Count
55
Isomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
Monoisotopic Mass
782.35606511
Other Experimental
WHITE; VERY BITTER; ODORLESS; FINE CRYSTALS; FREQUENTLY COHERING IN MASSES; PH (1% AQUEOUS SOLN): 6.0-6.8 PKA: 4.2, 8.8; SPECIFIC OPTICAL ROTATION: +212 @ 25 DEG C/D (95% ALCOHOL); ABOUT + 260 @ 25 DEG C/D (DILUTE HYDROCHLORIC ACID); DOES NOT LOSE ALL OF ITS WATER BELOW 120 DEG C 1 G DISSOLVES IN ABOUT 90 ML WATER, 15 ML BOILING WATER, 10 ML ALCOHOL, 3 ML METHANOL, 12 ML CHLOROFORM; INSOL IN ETHER, BENZENE; /DIHYDRATE/;ODORLESS; VERY BITTER TASTE; SOLN ARE NEUTRAL OR ALKALINE TO LITMUS;INDEX OF REFRACTION ALPHA 1.565; BETA 1.607; GAMMA 1.670. OPTIC SIGN +, EXTINCTION PARALLEL, ELONGATION +;Specific optical rotation: + 212 deg at 25 deg C/D (alcohol); prisms; needles from water. /d-quinidine sulfate/;Rods; soluble in 8 parts water with blue fluorescence. /Quinidine acid sulfate tetrahydrate/;
Physical State
Neat
Rotatable Bond Count
8
Stability
PROTECT FROM LIGHT; DARKENS ON EXPOSURE TO LIGHT /DIHYDRATE/;Quinidine gluconate, quinidine polygalacturonate, and quinidine sulfate darken on exposure to light and should be stored in well closed, light-resistant containers. Solutions of quinidine salts slowly acquire a brownish tint on exposure to light. Only colorless, clear solutions of quinidine gluconate injection should be used. Quinidine gluconate injection should be stored at 15-30 deg C. When diluted to a concentration of 16 mg/ml with 5% dextrose injection, quinidine gluconate injection is stable for 24 hr at room temperature and up to 48 hr when refrigerated. /Quindine salts/;
Topological Polar Surface Area
176 Ų
UNII
J13S2394HE
