chempirical

Quinidine sulfate dihydrate

C40H54N4O10SCAS 6591-63-5782.95 g/mol

Open in Covalent MOL file
ONNHOONNHOH2OH2OOHSOOOH
AlcoholAlkeneEtherTertiary amine

Properties

Molecular formula
C40H54N4O10S
Molar mass
782.95 g/mol
Exact mass
782.3561 Da
logP
4.04Crippen estimate
Polar surface area
228.8 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
8
Stereocentres
S, R, S, R, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6591-63-5
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
InChIKey
ZHNFLHYOFXQIOW-AHSOWCEXSA-N
InChI
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(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;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19+,20-;;;/m00.../s1

Weigh it out

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

Work with Quinidine 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Quinidine sulfate50-54-4Anhydrous Quinine sulfate804-63-7Anhydrous, diastereomer Quinine bisulfate549-56-4Anhydrous, diastereomer Quinine sulfate dihydrate6119-70-6Lower hydrate, diastereomer Quinine130-95-0Free base, diastereomer Quinidine56-54-2Free base Quinine hydrochloride130-89-2Salt, diastereomer (-)-Quinine dihydrochloride60-93-5Salt, diastereomer Quinine hydrochloride dihydrate6119-47-7Salt, diastereomer

Similar compounds

Cinchonidine sulfate524-61-871 % similar Cinchonine sulfate5949-16-671 % similar Dihydroquinidine1435-55-863 % similar Dihydroquinine522-66-763 % similar Cinchonine118-10-560 % similar Cinchonidine485-71-260 % similar Cinchonine hydrochloride24302-67-858 % similar 1,4-Bis(dihydroquinidine)phthalazine140853-10-745 % similar

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

Elsewhere

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