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Quinine (hydrochloride)

CAT: 0127-OR1005830-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1005830-01Size:5 g
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CAS Number
130-89-2
Purity
98%
Smiles
O[C@H](C1=CC=NC2=C1C=C(OC)C=C2)[C@@]3([H])[N@](C[C@@H]4C=C)CC[C@H]4C3.Cl

Chemical Information

Quinine Hydrochloride

See also: Quinine (has active moiety); Quinine Sulfate (related); Lung Drainage (FDA NDC: 43742-1649) (component of).

CAS Number130-89-2
PubChem CID91558
IUPAC Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrochloride
Molecular FormulaC20H25ClN2O2
Molecular Weight360.9
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity457
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl
InChI
InChI=1S/C20H24N2O2.ClH/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;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1
InChIKey
LBSFSRMTJJPTCW-DSXUQNDKSA-N
Chemical Structure
2D Structure
2D structure of Quinine Hydrochloride
CAS: 130-89-2
CID: 91558
Formula: C20H25ClN2O2
MW: 360.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass360.1604557
Monoisotopic Mass360.1604557
Topological Polar Surface Area45.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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