(2R)-4-[(2,5-dimethylphenyl)amino]-4-oxidanylidene-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate

Systemtic Name: (2R)-4-[(2,5-dimethylphenyl)amino]-4-oxidanylidene-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate Openeye Name: (2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylammonio)butanoate CAS Name: (2R)-4-(2,5-dimethylanilino)-4-oxo-2-[2-(1-piperazine-1,4-diiumyl)ethylammonio]butanoate IUPAC Name: (2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate Traditional Name: (2R)-4-(2,5-dimethylanilino)-4-keto-2-(2-piperazine-1,4-diium-1-ylethylammonio)butyrate Formula: C18H30N4O3+2 MolecularWeight: 350.4558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)CC(C(=O)[O-])[NH2+]CC[NH+]2CC[NH2+]CC2

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)C[C@H](C(=O)[O-])[NH2+]CC[NH+]2CC[NH2+]CC2

InChI

InChI=1S/C18H28N4O3/c1-13-3-4-14(2)15(11-13)21-17(23)12-16(18(24)25)20-7-10-22-8-5-19-6-9-22/h3-4,11,16,19-20H,5-10,12H2,1-2H3,(H,21,23)(H,24,25)/p+2/t16-/m1/s1