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

Systemtic Name: (3R,4S,5S,6S)-4-(4-bromophenyl)-3-cyano-5-isoquinolin-2-ium-2-yl-6-oxidanyl-6-phenyl-4,5-dihydro-3H-pyridine-2-thiolate Openeye Name: (3R,4S,5S,6S)-4-(4-bromophenyl)-3-cyano-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-4,5-dihydro-3H-pyridine-2-thiolate CAS Name: (3R,4S,5S,6S)-4-(4-bromophenyl)-3-cyano-6-hydroxy-5-(2-isoquinolin-2-iumyl)-6-phenyl-4,5-dihydro-3H-pyridine-2-thiolate IUPAC Name: (3R,4S,5S,6S)-4-(4-bromophenyl)-3-cyano-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-4,5-dihydro-3H-pyridine-2-thiolate Traditional Name: (3R,4S,5S,6S)-4-(4-bromophenyl)-3-cyano-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-4,5-dihydro-3H-pyridine-2-thiolate Formula: C27H20BrN3OS MolecularWeight: 514.4362

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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=C(C=C3)Br)[N+]4=CC5=CC=CC=C5C=C4)O

Isomeric SMILES

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

InChI

InChI=1S/C27H20BrN3OS/c28-22-12-10-19(11-13-22)24-23(16-29)26(33)30-27(32,21-8-2-1-3-9-21)25(24)31-15-14-18-6-4-5-7-20(18)17-31/h1-15,17,23-25,32H/t23-,24+,25-,27-/m0/s1