(2R)-4-[(2-methylphenyl)amino]-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-[(2-methylphenyl)amino]-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-butanoate CAS Name: (2R)-4-(2-methylanilino)-2-(4-methyl-1-piperazine-1,4-diiumyl)-4-oxobutanoate IUPAC Name: (2R)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-keto-2-(4-methylpiperazine-1,4-diium-1-yl)-4-(o-toluidino)butyrate Formula: C16H24N3O3+ MolecularWeight: 306.38006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)CC(C(=O)[O-])[NH+]2CC[NH+](CC2)C

Isomeric SMILES

CC1=CC=CC=C1NC(=O)C[C@H](C(=O)[O-])[NH+]2CC[NH+](CC2)C

InChI

InChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/p+1/t14-/m1/s1