(-)-1-Benzylcinchonidinium chloride

C26H29ClN2OCAS 69257-04-1420.98 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
logP
1.88Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5
Stereocentres
R, S, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
69257-04-1
SMILES
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.[Cl-]
InChIKey
FCHYSBWCOKEPNQ-SPTWEYDNSA-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

Weigh it out

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

Names and synonyms

6 names
  • Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (8α,9R)-
  • 1-Benzylcinchonidinium chloride
  • (-)-N-Benzylcinchonidinium chloride
  • N-Benzylcinchonidinium chloride
  • (8S,9R)-(-)-N-Benzylcinchonidinium chloride
  • (-)-N-Benzylcinchonadinium chloride

Work with (-)-1-Benzylcinchonidinium 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-Benzylcinchoninium chloride69221-14-3Diastereomer

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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