rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
Chemical Structure Depiction of
rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
Compound characteristics
| Compound ID: | 8001-1566 |
| Compound Name: | rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate |
| Molecular Weight: | 500.02 |
| Molecular Formula: | C28 H22 Cl N3 O2 S |
| Smiles: | [H][C@@]1(C(C#N)=C(N[C@@](c2ccccc2)([C@]1([H])[n+]1cccc2cc(ccc12)[Cl])O)[S-])c1ccc(cc1)OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 5.7834 |
| logD: | 5.7833 |
| logSw: | -5.9539 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 52.081 |
| InChI Key: | HXWFBNJBHHUSOH-ZRRKCSAHSA-N |