chempirical

Quinine sulfate dihydrate

C20H28N2O7SCAS 6119-70-6440.51 g/mol

Open in Covalent MOL file
NHONOH2OOSOHOOH
AlcoholAlkeneEtherTertiary amine

Properties

Molecular formula
C20H28N2O7S
Molar mass
440.51 g/mol
Exact mass
440.1617 Da
logP
1.70Crippen estimate
Polar surface area
151.7 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4
Stereocentres
R, S, S, Rin SMILES atom order

Identifiers

CAS number
6119-70-6
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O=S(=O)(O)O
InChIKey
ZYCWGZVLCXRARB-HZQSTTLBSA-N
InChI
InChI=1S/C20H24N2O2.H2O4S.H2O/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);1H2/t13-,14-,19-,20+;;/m0../s1

Weigh it out

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

Names and synonyms

3 names
  • Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate, hydrate (2:1:4)
  • Quinine, sulfate (2:1), dihydrate
  • Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (2:1) (salt), dihydrate

Work with Quinine sulfate dihydrate

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 bisulfate549-56-496 % similar Quinine sulfate804-63-796 % similar Quinine hydrochloride dihydrate6119-47-785 % similar Quinine130-95-084 % similar Quinidine56-54-284 % similar Quinine hydrochloride130-89-280 % similar (-)-Quinine dihydrochloride60-93-580 % similar Cinchonidine sulfate524-61-871 % similar

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

Elsewhere

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