phenyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate

Systemtic Name: phenyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate Openeye Name: phenyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzoic acid phenyl ester IUPAC Name: phenyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoic acid phenyl ester Formula: C18H20N3O4+ MolecularWeight: 342.3691

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H19N3O4/c1-19-9-11-20(12-10-19)16-8-7-14(13-17(16)21(23)24)18(22)25-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3/p+1