AG00IBJH

6591-63-5 | (9S)-6'-Methoxycinchonan-9-ol sulfate hydrate (2:1:2)

AG00IBJH

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CAS Number	6591-63-5
Catalog Number	AG00IBJH(AGN-PC-0TIR7E)
Chemical Name	(9S)-6'-Methoxycinchonan-9-ol sulfate hydrate (2:1:2)
IUPAC Name	(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrate
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-;;;/m00.../s1
InChI Key	ZHNFLHYOFXQIOW-AHSOWCEXSA-N
MDL Number	MFCD00135926
Molecular Formula	C20H30N2O8S
Molecular Weight	458.5258
SMILES	C=C[C@@H]3CN(CC[C@H]3C4)[C@@]4([H])[C@@H](O)C1=CC=NC2=C1C=C(OC)C=C2.O=S(O)(O)=O.[H]O[H].[H]O[H]
UNII	J13S2394HE
Synonyms	Adaquin, Apo Quinidine, Apo-Quinidine, Chinidin, Quincardine, Quinidex, Quinidine, Quinidine Sulfate, Quinora, Sulfate, Quinidine, Quinidine sulfate dihydrate, UNII-J13S2394HE, 6591-63-5, Quinidine sulfate, MFCD00149346, J13S2394HE, Quinidex, Cinchonan-9-ol, 6'-methoxy-, (9S)-, sulfate (2:1) (salt), monohydrate, Quinidine sulfate monohydrate, Quinidine sulfate salt dihydrate, Quinidine, sulfate, hydrate (2:1:2), Quinidine sulfate hydrate, Quinidine sulfate (2:1) (salt) monohydrate, Quinidine, hemisulfate, hydrate, Quinidine sulfate [USP:JAN], 6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol hemisulfate hydrate, Quinidine sulfate (2:1) (salt) dihydrate, PubChem7996, AC1LCVMB, AC1Q59CF, CHEMBL3707183, Cinchonan-9-ol, 6'-methoxy-, (9S)-, sulfate (2:1) (salt), dihydrate, 5100AF, 2C20H24N2O2.2H2O.H2SO4, J-200115, (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid; dihydrate, bis((S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol) sulfuric acid dihydrate, Quinora, Cin-Quin, Quinidinesulfatedihydrate, quinidine sulphate dihydrate, Quinidine sulfate [USAN:JAN], QUININE SULFATE DIHYDRATE, CID656862, CS-T-61020, C20H24N2O2.1/2H2O4S.H2O, C20-H24-N2-O2.1/2H2-O4-S.H2-O, Cinchonan-9-ol, 6'-methoxy-, (9S)-, sulfate (2:1) salt, monohydrate, (S)-[(4S,5R,7R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanolsulfatedihydrate,

Complexity	538
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	782.356g/mol
Formal Charge	0
Heavy Atom Count	55
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	782.95g/mol
Monoisotopic Mass	782.356g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	176A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302
Packing Group	Ⅲ
Precautionary statements	P301+P312+P330-P264-P270-P301+P312a-P330-P501a
UN Code	UN 2811

Certificate of Analysis

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