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Also known as: 130-90-5, F87792011e, (r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;formic acid, Quinine, formate (salt), Ameisensaure chinin, Unii-f87792011e

Molecular Formula

C₂₁H₂₆N₂O₄

Molecular Weight

370.4 g/mol

InChI Key

LKUVXQMSYPYURB-DSXUQNDKSA-N

FDA UNII

F87792011E

1 2D Structure

Quinine Formate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;formic acid

2.1.2 InChI

InChI=1S/C20H24N2O2.CH2O2/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;2-1-3/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H,(H,2,3)/t13-,14-,19-,20+;/m0./s1

2.1.3 InChI Key

LKUVXQMSYPYURB-DSXUQNDKSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(=O)O

2.1.5 Isomeric SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.C(=O)O

2.2 Other Identifiers

2.2.1 UNII

F87792011E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 130-90-5

2. F87792011e

3. (r)-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;formic Acid

4. Quinine, Formate (salt)

5. Ameisensaure Chinin

6. Unii-f87792011e

7. Einecs 205-002-7

8. Formic Acid, Compd. With Quinine (1:1)

9. Schembl1171129

10. Dtxsid50156283

11. Quinine Formate [who-dd]

12. Quinine, Formate (1:1) (salt)

13. Q27277800

14. Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9r)-, Monoformate (salt)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₂O₄
Molecular Weight	370.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	370.18925731 g/mol
Monoisotopic Mass	370.18925731 g/mol
Topological Polar Surface Area	82.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2