(2S)-4-[(2-methyl-5-nitro-phenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate

Systemtic Name: (2S)-4-[(2-methyl-5-nitro-phenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate Openeye Name: (2S)-4-(2-methyl-5-nitro-anilino)-4-oxo-2-piperazin-1-ium-1-yl-butanoate CAS Name: (2S)-4-(2-methyl-5-nitroanilino)-4-oxo-2-(1-piperazin-1-iumyl)butanoate IUPAC Name: (2S)-4-(2-methyl-5-nitroanilino)-4-oxo-2-piperazin-1-ium-1-ylbutanoate Traditional Name: (2S)-4-keto-4-(2-methyl-5-nitro-anilino)-2-piperazin-1-ium-1-yl-butyrate Formula: C15H20N4O5 MolecularWeight: 336.3431

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CC(C(=O)[O-])[NH+]2CCNCC2

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCNCC2

InChI

InChI=1S/C15H20N4O5/c1-10-2-3-11(19(23)24)8-12(10)17-14(20)9-13(15(21)22)18-6-4-16-5-7-18/h2-3,8,13,16H,4-7,9H2,1H3,(H,17,20)(H,21,22)/t13-/m0/s1