rel-(4'R,5'S,6'S)-5'-(6-chloroquinolin-1-ium-1-yl)-3'-cyano-6'-hydroxy-6'-phenyl-1',4',5',6'-tetrahydro[3,4'-bipyridine]-2'-thiolate
Chemical Structure Depiction of
rel-(4'R,5'S,6'S)-5'-(6-chloroquinolin-1-ium-1-yl)-3'-cyano-6'-hydroxy-6'-phenyl-1',4',5',6'-tetrahydro[3,4'-bipyridine]-2'-thiolate
rel-(4'R,5'S,6'S)-5'-(6-chloroquinolin-1-ium-1-yl)-3'-cyano-6'-hydroxy-6'-phenyl-1',4',5',6'-tetrahydro[3,4'-bipyridine]-2'-thiolate
Compound characteristics
| Compound ID: | 8001-1562 |
| Compound Name: | rel-(4'R,5'S,6'S)-5'-(6-chloroquinolin-1-ium-1-yl)-3'-cyano-6'-hydroxy-6'-phenyl-1',4',5',6'-tetrahydro[3,4'-bipyridine]-2'-thiolate |
| Molecular Weight: | 470.98 |
| Molecular Formula: | C26 H19 Cl N4 O S |
| Smiles: | [H][C@@]1(C(C#N)=C(N[C@@](c2ccccc2)([C@]1([H])[n+]1cccc2cc(ccc12)[Cl])O)[S-])c1cccnc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.6426 |
| logD: | 4.6426 |
| logSw: | -4.8753 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 54.055 |
| InChI Key: | AUDZBCDXIBAZOK-BFLUCZKCSA-N |