(+)-1-Benzylcinchoninium chloride

C26H29ClN2OCAS 69221-14-3420.98 g/mol

Open in Covalent MOL file
N+HONCl−
AlcoholAlkeneQuaternary ammonium

Properties

Molecular formula
C26H29ClN2O
Molar mass
420.98 g/mol
Exact mass
420.1968 Da
Melting point
256 °C
logP
1.88Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5
Stereocentres
R, S, S, R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
69221-14-3
SMILES
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Cl-]
InChIKey
FCHYSBWCOKEPNQ-QOVGZWAVSA-M
InChI
InChI=1S/C26H29N2O.ClH/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24;/h2-12,14,20-21,25-26,29H,1,13,15-18H2;1H/q+1;/p-1/t20-,21-,25+,26-,28+;/m0./s1

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Names and synonyms

7 names
  • Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (9S)-
  • 1-Benzylcinchoninium chloride
  • N-Benzylcinchoninium chloride
  • (+)-N-Benzylcinchoninium chloride
  • (+)-N-Benzylcinchonine chloride
  • N-Benzylcinchonium chloride
  • (+)-N-Benzylcinchonadinium chloride

Work with (+)-1-Benzylcinchoninium chloride

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.

(-)-1-Benzylcinchonidinium chloride69257-04-1Diastereomer

Similar compounds

Cinchonine118-10-551 % similar Cinchonidine485-71-251 % similar Cinchonine hydrochloride24302-67-849 % similar Cinchonidine sulfate524-61-846 % similar Cinchonine sulfate5949-16-646 % similar Quinine130-95-037 % similar Quinidine56-54-237 % similar Quinine hydrochloride130-89-236 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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