(2R,3R,4S)-5-cyano-3-isoquinolin-2-ium-2-yl-2-oxidanyl-2-phenyl-4-pyridin-4-yl-3,4-dihydro-1H-pyridine-6-thiolate

Systemtic Name: (2R,3R,4S)-5-cyano-3-isoquinolin-2-ium-2-yl-2-oxidanyl-2-phenyl-4-pyridin-4-yl-3,4-dihydro-1H-pyridine-6-thiolate Openeye Name: (2R,3R,4S)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-(4-pyridyl)-3,4-dihydro-1H-pyridine-6-thiolate CAS Name: (2R,3R,4S)-5-cyano-2-hydroxy-3-(2-isoquinolin-2-iumyl)-2-phenyl-4-pyridin-4-yl-3,4-dihydro-1H-pyridine-6-thiolate IUPAC Name: (2R,3R,4S)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-3,4-dihydro-1H-pyridine-6-thiolate Traditional Name: (2R,3R,4S)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-(4-pyridyl)-3,4-dihydro-1H-pyridine-6-thiolate Formula: C26H20N4OS MolecularWeight: 436.5282

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2(C(C(C(=C(N2)[S-])C#N)C3=CC=NC=C3)[N+]4=CC5=CC=CC=C5C=C4)O

Isomeric SMILES

C1=CC=C(C=C1)[C@]2([C@@H]([C@H](C(=C(N2)[S-])C#N)C3=CC=NC=C3)[N+]4=CC5=CC=CC=C5C=C4)O

InChI

InChI=1S/C26H20N4OS/c27-16-22-23(19-10-13-28-14-11-19)24(30-15-12-18-6-4-5-7-20(18)17-30)26(31,29-25(22)32)21-8-2-1-3-9-21/h1-15,17,23-24,29,31H/t23-,24+,26+/m0/s1