4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoate

Systemtic Name: 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoate Openeye Name: 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3,5-dinitrobenzoate IUPAC Name: 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitrobenzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoate Formula: C12H14N4O6 MolecularWeight: 310.26276

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H14N4O6/c1-13-2-4-14(5-3-13)11-9(15(19)20)6-8(12(17)18)7-10(11)16(21)22/h6-7H,2-5H2,1H3,(H,17,18)