(+)-1-Benzylcinchoninium chloride

C₂₆H₂₉ClN₂OCAS 69221-14-3420.98 g/mol

Open in Covalent MOL file

Alcohol Halogen

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5

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

Weigh it out

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

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

Same formula

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

Elsewhere

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