chempirical

Quinine sulfate

C20H26N2O6SCAS 804-63-7422.50 g/mol

Open in Covalent MOL file
NHONOOSOHOOH
AlcoholAlkeneEtherTertiary amine

Properties

Molecular formula
C20H26N2O6S
Molar mass
422.50 g/mol
Exact mass
422.1512 Da
Melting point
235.2 °C
logP
2.52Crippen estimate
Polar surface area
120.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4
Stereocentres
R, S, S, Rin SMILES atom order

Identifiers

CAS number
804-63-7
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
InChIKey
AKYHKWQPZHDOBW-DSXUQNDKSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (2:1)
  • Quinine, sulfate (2:1) (salt)
  • Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (2:1) (salt)
  • Aflukin
  • Coco-quinine
  • Quinine sulfuric acid
  • Quinine sulfate (2:1)
  • Quinine hemisulfate
  • Quinoc
  • NSC 5362
  • Quinersol
  • Chinin
  • Chinine

Work with Quinine sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Quinine sulfate dihydrate6119-70-696 % similar Quinine130-95-088 % similar Quinidine56-54-288 % similar Quinine hydrochloride130-89-284 % similar (-)-Quinine dihydrochloride60-93-584 % similar Quinine hydrochloride dihydrate6119-47-780 % similar Cinchonidine sulfate524-61-874 % similar Cinchonine sulfate5949-16-674 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Quinidine sulfate50-54-4 Quinine bisulfate549-56-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook