3-cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate
Chemical Structure Depiction of
3-cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate
3-cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate
Compound characteristics
| Compound ID: | 8001-1531 |
| Compound Name: | 3-cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate |
| Molecular Weight: | 408.48 |
| Molecular Formula: | C21 H20 N4 O3 S |
| Smiles: | Cc1ccc[n+](c1)C1C(C(C#N)=C(NC1(C1CC1)O)[S-])c1ccc(cc1)[N+]([O-])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.5626 |
| logD: | 3.5619 |
| logSw: | -3.3699 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.023 |
| InChI Key: | NTWXZQUNPKISHY-UHFFFAOYSA-N |