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

Systemtic Name: (2R,3R,4S)-5-cyano-4-(3,4-dichlorophenyl)-3-isoquinolin-2-ium-2-yl-2-oxidanyl-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate Openeye Name: (2R,3R,4S)-5-cyano-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate CAS Name: (2R,3R,4S)-5-cyano-4-(3,4-dichlorophenyl)-2-hydroxy-3-(2-isoquinolin-2-iumyl)-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate IUPAC Name: (2R,3R,4S)-5-cyano-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate Traditional Name: (2R,3R,4S)-5-cyano-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate Formula: C27H19Cl2N3OS MolecularWeight: 504.43026

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

InChI

InChI=1S/C27H19Cl2N3OS/c28-22-11-10-18(14-23(22)29)24-21(15-30)26(34)31-27(33,20-8-2-1-3-9-20)25(24)32-13-12-17-6-4-5-7-19(17)16-32/h1-14,16,24-25,31,33H/t24-,25+,27+/m0/s1