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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CC[NH2+]1)C2=C(C=C(C=C2[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CN(CC[NH2+]1)C2=C(C=C(C=C2[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H14N4O6/c1-7-6-14(3-2-13-7)11-9(15(19)20)4-8(12(17)18)5-10(11)16(21)22/h4-5,7,13H,2-3,6H2,1H3,(H,17,18)/t7-/m0/s1