1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 2-(4-nitrophenyl)sulfanyl-1-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]ethanone CAS Name: 1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 1-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-2-[(4-nitrophenyl)thio]ethanone Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O3S/c1-16-4-2-3-5-17(16)14-21-10-12-22(13-11-21)20(24)15-27-19-8-6-18(7-9-19)23(25)26/h2-9H,10-15H2,1H3/p+1