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

Systemtic Name: 2-[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]-4-nitro-phenolate Openeye Name: 2-[[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]-4-nitro-phenolate CAS Name: 2-[[[2-[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]methyl]-4-nitrophenolate IUPAC Name: 2-[[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]-4-nitrophenolate Traditional Name: 2-[[[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]-4-nitro-phenolate Formula: C20H24N4O5 MolecularWeight: 400.42836

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CC[NH+](CC2)CC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

Isomeric SMILES

COC1=CC=CC=C1N2CC[NH+](CC2)CC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

InChI

InChI=1S/C20H24N4O5/c1-29-19-5-3-2-4-17(19)23-10-8-22(9-11-23)14-20(26)21-13-15-12-16(24(27)28)6-7-18(15)25/h2-7,12,25H,8-11,13-14H2,1H3,(H,21,26)