2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]ethanoylamino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]ethanoylamino]methyl]-4-nitro-phenolate Openeye Name: 4-nitro-2-[[[2-[4-(o-tolylmethyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]phenolate CAS Name: 2-[[[2-[4-[(2-methylphenyl)methyl]-1-piperazin-1-iumyl]-1-oxoethyl]amino]methyl]-4-nitrophenolate IUPAC Name: 2-[[[2-[4-[(2-methylphenyl)methyl]piperazin-1-ium-1-yl]acetyl]amino]methyl]-4-nitrophenolate Traditional Name: 2-[[[2-[4-(2-methylbenzyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]-4-nitro-phenolate Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CC[NH+](CC2)CC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

Isomeric SMILES

CC1=CC=CC=C1CN2CC[NH+](CC2)CC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

InChI

InChI=1S/C21H26N4O4/c1-16-4-2-3-5-17(16)14-23-8-10-24(11-9-23)15-21(27)22-13-18-12-19(25(28)29)6-7-20(18)26/h2-7,12,26H,8-11,13-15H2,1H3,(H,22,27)