(2R)-4-[(2,3-dimethylphenyl)amino]-4-oxidanylidene-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate

Systemtic Name: (2R)-4-[(2,3-dimethylphenyl)amino]-4-oxidanylidene-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate Openeye Name: (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylammonio)butanoate CAS Name: (2R)-4-(2,3-dimethylanilino)-4-oxo-2-[2-(1-piperazine-1,4-diiumyl)ethylammonio]butanoate IUPAC Name: (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate Traditional Name: (2R)-4-(2,3-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=C(C(=CC=C1)NC(=O)CC(C(=O)[O-])[NH2+]CC[NH+]2CC[NH2+]CC2)C

Isomeric SMILES

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

InChI

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