rel-(4R,5S,6S)-3-cyano-4-(3,4-dichlorophenyl)-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
Chemical Structure Depiction of
rel-(4R,5S,6S)-3-cyano-4-(3,4-dichlorophenyl)-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
rel-(4R,5S,6S)-3-cyano-4-(3,4-dichlorophenyl)-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
Compound characteristics
| Compound ID: | 8001-1496 |
| Compound Name: | rel-(4R,5S,6S)-3-cyano-4-(3,4-dichlorophenyl)-6-hydroxy-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate |
| Molecular Weight: | 504.44 |
| Molecular Formula: | C27 H19 Cl2 N3 O S |
| Smiles: | C(C1=C(N[C@@](c2ccccc2)([C@@H]([C@H]1c1ccc(c(c1)[Cl])[Cl])[n+]1ccc2ccccc2c1)O)[S-])#N |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 6.4614 |
| logD: | 6.4614 |
| logSw: | -6.2893 |
| Hydrogen bond acceptors count: | 3 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 45.847 |
| InChI Key: | UBNPPTLLVVLBHZ-ZWEKWIFMSA-N |