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

Systemtic Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoate Openeye Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3,5-dinitrobenzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitrobenzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3,5-dinitro-benzoic acid methyl ester Formula: C13H17N4O6+ MolecularWeight: 325.29728

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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)OC)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C13H16N4O6/c1-14-3-5-15(6-4-14)12-10(16(19)20)7-9(13(18)23-2)8-11(12)17(21)22/h7-8H,3-6H2,1-2H3/p+1