2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(4-chlorophenyl)-6-phenyl-pyridine-3-carbonitrile

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(4-chlorophenyl)-6-phenyl-pyridine-3-carbonitrile Openeye Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(4-chlorophenyl)-6-phenyl-pyridine-3-carbonitrile CAS Name: 2-[2-(1-azepan-1-iumyl)ethylthio]-4-(4-chlorophenyl)-6-phenyl-3-pyridinecarbonitrile IUPAC Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(4-chlorophenyl)-6-phenylpyridine-3-carbonitrile Traditional Name: 2-[2-(azepan-1-ium-1-yl)ethylthio]-4-(4-chlorophenyl)-6-phenyl-nicotinonitrile Formula: C26H27ClN3S+ MolecularWeight: 449.03068

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C#N

Isomeric SMILES

C1CCC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C#N

InChI

InChI=1S/C26H26ClN3S/c27-22-12-10-20(11-13-22)23-18-25(21-8-4-3-5-9-21)29-26(24(23)19-28)31-17-16-30-14-6-1-2-7-15-30/h3-5,8-13,18H,1-2,6-7,14-17H2/p+1