2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(phenylmethylsulfanyl)ethyl]ethanamide

Systemtic Name: 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(phenylmethylsulfanyl)ethyl]ethanamide Openeye Name: N-(2-benzylsulfanylethyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide CAS Name: 2-[4-(4-nitrophenyl)-1-piperazin-1-iumyl]-N-[2-(phenylmethylthio)ethyl]acetamide IUPAC Name: N-(2-benzylsulfanylethyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-[2-(benzylthio)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCCSCC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NCCSCC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3S/c26-21(22-10-15-29-17-18-4-2-1-3-5-18)16-23-11-13-24(14-12-23)19-6-8-20(9-7-19)25(27)28/h1-9H,10-17H2,(H,22,26)/p+1