2-(4-nitrophenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(4-nitrophenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone CAS Name: 2-[(4-nitrophenyl)thio]-1-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(4-nitrophenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]-2-[(4-nitrophenyl)thio]ethanone Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1C/C=C/C2=CC=CC=C2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O3S/c25-21(17-28-20-10-8-19(9-11-20)24(26)27)23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1/b7-4+