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

Systemtic Name: (3R,4R,5R,6R)-4-(3,4-dichlorophenyl)-5-isoquinolin-2-ium-2-yl-6-oxidanyl-6-phenyl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (3R,4R,5R,6R)-4-(3,4-dichlorophenyl)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-2-thioxo-piperidine-3-carbonitrile CAS Name: (3R,4R,5R,6R)-4-(3,4-dichlorophenyl)-6-hydroxy-5-(2-isoquinolin-2-iumyl)-6-phenyl-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (3R,4R,5R,6R)-4-(3,4-dichlorophenyl)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (3R,4R,5R,6R)-4-(3,4-dichlorophenyl)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-2-thioxo-nipecotonitrile Formula: C27H20Cl2N3OS+ MolecularWeight: 505.4382

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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)Cl)Cl)[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)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/h1-14,16,21,24-25,33H/p+1/t21-,24-,25+,27+/m0/s1