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

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(2-methoxyphenyl)-6-phenyl-pyridine-3-carbonitrile Openeye Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(2-methoxyphenyl)-6-phenyl-pyridine-3-carbonitrile CAS Name: 2-[2-(1-azepan-1-iumyl)ethylthio]-4-(2-methoxyphenyl)-6-phenyl-3-pyridinecarbonitrile IUPAC Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-4-(2-methoxyphenyl)-6-phenylpyridine-3-carbonitrile Traditional Name: 2-[2-(azepan-1-ium-1-yl)ethylthio]-4-(2-methoxyphenyl)-6-phenyl-nicotinonitrile Formula: C27H30N3OS+ MolecularWeight: 444.6116

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C2=CC(=NC(=C2C#N)SCC[NH+]3CCCCCC3)C4=CC=CC=C4

Isomeric SMILES

COC1=CC=CC=C1C2=CC(=NC(=C2C#N)SCC[NH+]3CCCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C27H29N3OS/c1-31-26-14-8-7-13-22(26)23-19-25(21-11-5-4-6-12-21)29-27(24(23)20-28)32-18-17-30-15-9-2-3-10-16-30/h4-8,11-14,19H,2-3,9-10,15-18H2,1H3/p+1