Quinidine sulfate dihydrate

C40H54N4O10SCAS 6591-63-5782.95 g/mol

Open in Covalent MOL file
ONNHOONNHOH2OH2OHOSOOHO
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

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

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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