(3S,4R,5R,6R)-4-(4-bromophenyl)-5-isoquinolin-2-ium-2-yl-6-oxidanyl-6-phenyl-2-sulfanylidene-piperidine-3-carbonitrile

Systemtic Name: (3S,4R,5R,6R)-4-(4-bromophenyl)-5-isoquinolin-2-ium-2-yl-6-oxidanyl-6-phenyl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (3S,4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-2-thioxo-piperidine-3-carbonitrile CAS Name: (3S,4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-5-(2-isoquinolin-2-iumyl)-6-phenyl-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (3S,4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (3S,4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-2-thioxo-nipecotonitrile 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(=S)N2)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(=S)N2)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/p+1/t23-,24+,25-,27-/m1/s1