2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-3-isoquinolin-2-ium-2-yl-2-oxidanyl-3,4-dihydro-1H-pyridine-6-thiolate

Systemtic Name: 2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-3-isoquinolin-2-ium-2-yl-2-oxidanyl-3,4-dihydro-1H-pyridine-6-thiolate Openeye Name: 2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-3,4-dihydro-1H-pyridine-6-thiolate CAS Name: 2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-2-hydroxy-3-(2-isoquinolin-2-iumyl)-3,4-dihydro-1H-pyridine-6-thiolate IUPAC Name: 2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-3,4-dihydro-1H-pyridine-6-thiolate Traditional Name: 2-(1-adamantyl)-4-(3-bromophenyl)-5-cyano-2-hydroxy-3-isoquinolin-2-ium-2-yl-3,4-dihydro-1H-pyridine-6-thiolate Formula: C31H30BrN3OS MolecularWeight: 572.5584

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4(C(C(C(=C(N4)[S-])C#N)C5=CC(=CC=C5)Br)[N+]6=CC7=CC=CC=C7C=C6)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4(C(C(C(=C(N4)[S-])C#N)C5=CC(=CC=C5)Br)[N+]6=CC7=CC=CC=C7C=C6)O

InChI

InChI=1S/C31H30BrN3OS/c32-25-7-3-6-23(13-25)27-26(17-33)29(37)34-31(36,30-14-19-10-20(15-30)12-21(11-19)16-30)28(27)35-9-8-22-4-1-2-5-24(22)18-35/h1-9,13,18-21,27-28,34,36H,10-12,14-16H2