N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanamide

Systemtic Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanamide Openeye Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide CAS Name: N-[2-(cyanomethylthio)phenyl]-2-[(2R)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]acetamide IUPAC Name: N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide Traditional Name: N-[2-(cyanomethylthio)phenyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC(=O)NC3=CC=CC=C3SCC#N

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]2CCCCC[NH+]2CC(=O)NC3=CC=CC=C3SCC#N

InChI

InChI=1S/C23H27N3O2S/c1-28-19-12-10-18(11-13-19)21-8-3-2-6-15-26(21)17-23(27)25-20-7-4-5-9-22(20)29-16-14-24/h4-5,7,9-13,21H,2-3,6,8,15-17H2,1H3,(H,25,27)/p+1/t21-/m1/s1