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Chemistry

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Also known as: Schembl1650841
Molecular Formula
C20H26N2O6S
Molecular Weight
422.5  g/mol
InChI Key
AKYHKWQPZHDOBW-KYNMMFKBSA-N

Quinidine Bisulfate
1 2D Structure

Quinidine Bisulfate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid
2.1.2 InChI
InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14?,19+,20-;/m0./s1
2.1.3 InChI Key
AKYHKWQPZHDOBW-KYNMMFKBSA-N
2.1.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O
2.1.5 Isomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.OS(=O)(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl1650841

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 422.5 g/mol
Molecular Formula C20H26N2O6S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass422.15115773 g/mol
Monoisotopic Mass422.15115773 g/mol
Topological Polar Surface Area129 Ų
Heavy Atom Count29
Formal Charge0
Complexity538
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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