2-[methyl-(2-nitrophenyl)amino]-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-[methyl-(2-nitrophenyl)amino]-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(N-methyl-2-nitro-anilino)-1-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]ethanone CAS Name: 2-(N-methyl-2-nitroanilino)-1-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(N-methyl-2-nitroanilino)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]-2-(N-methyl-2-nitro-anilino)ethanone Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CN(C)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CN(C)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3/c1-17-6-5-7-18(14-17)15-23-10-12-24(13-11-23)21(26)16-22(2)19-8-3-4-9-20(19)25(27)28/h3-9,14H,10-13,15-16H2,1-2H3/p+1