(2R)-4-[(2,3-dimethylphenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-[(2,3-dimethylphenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(2,3-dimethylanilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxo-butanoate CAS Name: (2R)-4-(2,3-dimethylanilino)-2-(4-methyl-1-piperazin-1-iumyl)-4-oxobutanoate IUPAC Name: (2R)-4-(2,3-dimethylanilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-(2,3-dimethylanilino)-4-keto-2-(4-methylpiperazin-1-ium-1-yl)butyrate Formula: C17H25N3O3 MolecularWeight: 319.3987

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=O)CC(C(=O)[O-])[NH+]2CCN(CC2)C)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=O)C[C@H](C(=O)[O-])[NH+]2CCN(CC2)C)C

InChI

InChI=1S/C17H25N3O3/c1-12-5-4-6-14(13(12)2)18-16(21)11-15(17(22)23)20-9-7-19(3)8-10-20/h4-6,15H,7-11H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1