Quinidine Bisulfate

Synopsis, Chemistry

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Also known as: Schembl1650841

Molecular Formula

C₂₀H₂₆N₂O₆S

Molecular Weight

422.5 g/mol

InChI Key

AKYHKWQPZHDOBW-KYNMMFKBSA-N

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 Formula	C₂₀H₂₆N₂O₆S
Molecular Weight	422.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	422.15115773 g/mol
Monoisotopic Mass	422.15115773 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	538
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2