rel-(4R,5S,6S)-3-cyano-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydro[4,4'-bipyridine]-2-thiolate
Chemical Structure Depiction of
rel-(4R,5S,6S)-3-cyano-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydro[4,4'-bipyridine]-2-thiolate
rel-(4R,5S,6S)-3-cyano-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydro[4,4'-bipyridine]-2-thiolate
Compound characteristics
| Compound ID: | 8001-1499 |
| Compound Name: | rel-(4R,5S,6S)-3-cyano-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydro[4,4'-bipyridine]-2-thiolate |
| Molecular Weight: | 436.53 |
| Molecular Formula: | C26 H20 N4 O S |
| Smiles: | C(C1=C(N[C@@](c2ccccc2)([C@@H]([C@H]1c1ccncc1)[n+]1ccc2ccccc2c1)O)[S-])#N |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.831 |
| logD: | 3.821 |
| logSw: | -3.5832 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 55.275 |
| InChI Key: | HCLBAVOYELLEJT-RMTZWNOUSA-N |