6-(4-methylphenyl)-4-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridine-3-carbonitrile

Systemtic Name: 6-(4-methylphenyl)-4-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridine-3-carbonitrile Openeye Name: 4-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-(p-tolyl)pyridine-3-carbonitrile CAS Name: 6-(4-methylphenyl)-4-phenyl-2-[2-(1-piperidin-1-iumyl)ethylthio]-3-pyridinecarbonitrile IUPAC Name: 6-(4-methylphenyl)-4-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyridine-3-carbonitrile Traditional Name: 4-phenyl-2-(2-piperidin-1-ium-1-ylethylthio)-6-(p-tolyl)nicotinonitrile Formula: C26H28N3S+ MolecularWeight: 414.58562

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C3=CC=CC=C3)C#N)SCC[NH+]4CCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C3=CC=CC=C3)C#N)SCC[NH+]4CCCCC4

InChI

InChI=1S/C26H27N3S/c1-20-10-12-22(13-11-20)25-18-23(21-8-4-2-5-9-21)24(19-27)26(28-25)30-17-16-29-14-6-3-7-15-29/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3/p+1