Cinchonine sulfate

C₁₉H₂₄N₂O₅SCAS 5949-16-6392.47 g/mol

Open in Covalent MOL file

Alcohol Alkene Tertiary amine

Properties

Molecular formula: C₁₉H₂₄N₂O₅S
Molar mass: 392.47 g/mol
Exact mass: 392.1406 Da
Density: 1.46 g/mL
logP: 2.51Crippen estimate
Polar surface area: 111.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 3
Stereocentres: R, S, R, Sin SMILES atom order

Identifiers

CAS number

5949-16-6

SMILES

C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.O=S(=O)(O)O

InChIKey

KFHZMXDENPHHOU-BKUXTCEESA-N

InChI

InChI=1S/C19H22N2O.H2O4S/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t13-,14-,18+,19-;/m0./s1

Weigh it out

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

Names and synonyms

3 names

Cinchonan-9-ol, (9S)-, sulfate (2:1)
Cinchonine, sulfate (2:1) (salt)
Cinchonan-9-ol, (9S)-, sulfate (2:1) (salt)

Work with Cinchonine 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

Cinchonine118-10-586 % similar Cinchonidine485-71-286 % similar Cinchonan-9-ol, hydrochloride (1:?), (9S)-24302-67-882 % similar Quinine bisulfate549-56-474 % similar Quinine sulfate804-63-774 % similar Quinine sulfate dihydrate6119-70-671 % similar Quinine130-95-063 % similar Quinidine56-54-263 % similar

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

Same formula

Cinchonidine sulfate524-61-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook