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

Systemtic Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate Openeye Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoic acid methyl ester Formula: C13H18N3O4+ MolecularWeight: 280.29972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O4/c1-14-5-7-15(8-6-14)11-4-3-10(13(17)20-2)9-12(11)16(18)19/h3-4,9H,5-8H2,1-2H3/p+1