rel-(4R,5S,6S)-3-cyano-6-hydroxy-4-(3-iodophenyl)-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-6-hydroxy-4-(3-iodophenyl)-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
Available: 37 mg
Amount:
mg
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Compound characteristics

Compound ID: 8001-1498
Compound Name: rel-(4R,5S,6S)-3-cyano-6-hydroxy-4-(3-iodophenyl)-5-(isoquinolin-2-ium-2-yl)-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
Molecular Weight: 561.44
Molecular Formula: C27 H20 I N3 O S
Smiles: C(C1=C(N[C@@](c2ccccc2)([C@@H]([C@H]1c1cccc(c1)I)[n+]1ccc2ccccc2c1)O)[S-])#N
Stereo: RACEMIC MIXTURE (RELATIVE)
logP: 5.9767
logD: 5.9767
logSw: -6.7486
Hydrogen bond acceptors count: 3
Hydrogen bond donors count: 2
Polar surface area: 45.847
InChI Key: JGBVALJFVXWYQO-ZWEKWIFMSA-N
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