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

Systemtic Name: 2-(1-adamantyl)-4-(3-bromophenyl)-3-isoquinolin-2-ium-2-yl-2-oxidanyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Openeye Name: 2-(1-adamantyl)-4-(3-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile CAS Name: 2-(1-adamantyl)-4-(3-bromophenyl)-2-hydroxy-3-(2-isoquinolin-2-iumyl)-6-mercapto-3,4-dihydro-1H-pyridine-5-carbonitrile IUPAC Name: 2-(1-adamantyl)-4-(3-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Traditional Name: 2-(1-adamantyl)-4-(3-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-mercapto-3,4-dihydro-1H-pyridine-5-carbonitrile Formula: C31H31BrN3OS+ MolecularWeight: 573.56634

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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/p+1