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

Systemtic Name: N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[2-[(2-cyanophenyl)methylthio]ethyl]-2-[4-(4-nitrophenyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-[2-[(2-cyanobenzyl)thio]ethyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide Formula: C22H26N5O3S+ MolecularWeight: 440.53854

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCCSCC2=CC=CC=C2C#N)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NCCSCC2=CC=CC=C2C#N)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O3S/c23-15-18-3-1-2-4-19(18)17-31-14-9-24-22(28)16-25-10-12-26(13-11-25)20-5-7-21(8-6-20)27(29)30/h1-8H,9-14,16-17H2,(H,24,28)/p+1