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

Systemtic Name: (2S,3S,4S)-4-(4-bromophenyl)-3-isoquinolin-2-ium-2-yl-2-oxidanyl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Openeye Name: (2S,3S,4S)-4-(4-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile CAS Name: (2S,3S,4S)-4-(4-bromophenyl)-2-hydroxy-3-(2-isoquinolin-2-iumyl)-6-mercapto-2-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile IUPAC Name: (2S,3S,4S)-4-(4-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Traditional Name: (2S,3S,4S)-4-(4-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-mercapto-2-phenyl-3,4-dihydro-1H-pyridine-5-carbonitrile Formula: C27H21BrN3OS+ MolecularWeight: 515.44414

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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(=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/h1-15,17,24-25,30,32H/p+1/t24-,25-,27-/m0/s1