2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-phenylsulfanylpropyl)ethanamide

Systemtic Name: 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-phenylsulfanylpropyl)ethanamide Openeye Name: 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-phenylsulfanylpropyl)acetamide CAS Name: 2-[4-(4-nitrophenyl)-1-piperazin-1-iumyl]-N-[3-(phenylthio)propyl]acetamide IUPAC Name: 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-phenylsulfanylpropyl)acetamide Traditional Name: 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[3-(phenylthio)propyl]acetamide Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCCCSC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NCCCSC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

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