(2R)-4-[(3,5-dimethylphenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-[(3,5-dimethylphenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(3,5-dimethylanilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxo-butanoate CAS Name: (2R)-4-(3,5-dimethylanilino)-2-(4-methyl-1-piperazin-1-iumyl)-4-oxobutanoate IUPAC Name: (2R)-4-(3,5-dimethylanilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-(3,5-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=CC(=CC(=C1)NC(=O)CC(C(=O)[O-])[NH+]2CCN(CC2)C)C

Isomeric SMILES

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

InChI

InChI=1S/C17H25N3O3/c1-12-8-13(2)10-14(9-12)18-16(21)11-15(17(22)23)20-6-4-19(3)5-7-20/h8-10,15H,4-7,11H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1