Quinine sulfate dihydrate

C₂₀H₂₈N₂O₇SCAS 6119-70-6440.51 g/mol

Open in Covalent MOL file

Alcohol Alkene Ether Tertiary 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 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 4
Stereocentres: R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin

Hazardous Chemical Information System (HCIS), Safe Work Australia, via PubChem.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

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

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 sulfate dihydrate6591-63-5Hydrate, diastereomer Quinidine sulfate50-54-4Anhydrous, diastereomer Quinine sulfate804-63-7Anhydrous Quinine bisulfate549-56-4Anhydrous Quinine130-95-0Free base Quinidine56-54-2Free base, diastereomer Quinine hydrochloride130-89-2Salt (-)-Quinine dihydrochloride60-93-5Salt Quinine hydrochloride dihydrate6119-47-7Salt

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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