[2-(4-nitrophenyl)-2-oxidanylidene-ethyl] 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioate

Systemtic Name: [2-(4-nitrophenyl)-2-oxidanylidene-ethyl] 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioate Openeye Name: [2-(4-nitrophenyl)-2-oxo-ethyl] 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioate CAS Name: 4-methyl-N-phenyl-1-piperazin-4-iumcarboximidothioic acid [2-(4-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate Traditional Name: 4-methyl-N-phenyl-piperazin-4-ium-1-carboximidothioic acid [2-keto-2-(4-nitrophenyl)ethyl] ester Formula: C20H23N4O3S+ MolecularWeight: 399.48662

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O3S/c1-22-11-13-23(14-12-22)20(21-17-5-3-2-4-6-17)28-15-19(25)16-7-9-18(10-8-16)24(26)27/h2-10H,11-15H2,1H3/p+1