(4R,5R,6R)-5-(6-chloranylquinolin-1-ium-1-yl)-4-(4-methoxyphenyl)-6-oxidanyl-6-phenyl-2-sulfanylidene-piperidine-3-carbonitrile

Systemtic Name: (4R,5R,6R)-5-(6-chloranylquinolin-1-ium-1-yl)-4-(4-methoxyphenyl)-6-oxidanyl-6-phenyl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (4R,5R,6R)-5-(6-chloroquinolin-1-ium-1-yl)-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-2-thioxo-piperidine-3-carbonitrile CAS Name: (4R,5R,6R)-5-(6-chloro-1-quinolin-1-iumyl)-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (4R,5R,6R)-5-(6-chloroquinolin-1-ium-1-yl)-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (4R,5R,6R)-5-(6-chloroquinolin-1-ium-1-yl)-6-hydroxy-4-(4-methoxyphenyl)-6-phenyl-2-thioxo-nipecotonitrile Formula: C28H23ClN3O2S+ MolecularWeight: 501.01912

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2C(C(=S)NC(C2[N+]3=CC=CC4=C3C=CC(=C4)Cl)(C5=CC=CC=C5)O)C#N

Isomeric SMILES

COC1=CC=C(C=C1)[C@@H]2[C@H]([C@@](NC(=S)C2C#N)(C3=CC=CC=C3)O)[N+]4=CC=CC5=C4C=CC(=C5)Cl

InChI

InChI=1S/C28H22ClN3O2S/c1-34-22-12-9-18(10-13-22)25-23(17-30)27(35)31-28(33,20-7-3-2-4-8-20)26(25)32-15-5-6-19-16-21(29)11-14-24(19)32/h2-16,23,25-26,33H,1H3/p+1/t23?,25-,26+,28+/m0/s1