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

Systemtic Name: (3R,4R,5R,6R)-5-isoquinolin-2-ium-2-yl-6-oxidanyl-6-phenyl-4-pyridin-4-yl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (3R,4R,5R,6R)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-4-(4-pyridyl)-2-thioxo-piperidine-3-carbonitrile CAS Name: (3R,4R,5R,6R)-6-hydroxy-5-(2-isoquinolin-2-iumyl)-6-phenyl-4-pyridin-4-yl-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (3R,4R,5R,6R)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-4-pyridin-4-yl-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (3R,4R,5R,6R)-6-hydroxy-5-isoquinolin-2-ium-2-yl-6-phenyl-4-(4-pyridyl)-2-thioxo-nipecotonitrile Formula: C26H21N4OS+ MolecularWeight: 437.53614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2(C(C(C(C(=S)N2)C#N)C3=CC=NC=C3)[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=NC=C3)[N+]4=CC5=CC=CC=C5C=C4)O

InChI

InChI=1S/C26H20N4OS/c27-16-22-23(19-10-13-28-14-11-19)24(30-15-12-18-6-4-5-7-20(18)17-30)26(31,29-25(22)32)21-8-2-1-3-9-21/h1-15,17,22-24,31H/p+1/t22-,23-,24+,26+/m0/s1