(3S)-1-[2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(4-methyl-2-nitro-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-keto-2-(4-methyl-2-nitro-anilino)ethyl]piperidin-1-ium-3-carboxylate Formula: C15H19N3O5 MolecularWeight: 321.32846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C[NH+]2CCCC(C2)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)C[NH+]2CCC[C@@H](C2)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H19N3O5/c1-10-4-5-12(13(7-10)18(22)23)16-14(19)9-17-6-2-3-11(8-17)15(20)21/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,19)(H,20,21)/t11-/m0/s1