(2R)-4-[(2-ethyl-6-methyl-phenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-[(2-ethyl-6-methyl-phenyl)amino]-2-(4-methylpiperazin-1-ium-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(2-ethyl-6-methyl-anilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxo-butanoate CAS Name: (2R)-4-(2-ethyl-6-methylanilino)-2-(4-methyl-1-piperazin-1-iumyl)-4-oxobutanoate IUPAC Name: (2R)-4-(2-ethyl-6-methylanilino)-2-(4-methylpiperazin-1-ium-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-(2-ethyl-6-methyl-anilino)-4-keto-2-(4-methylpiperazin-1-ium-1-yl)butyrate Formula: C18H27N3O3 MolecularWeight: 333.42528

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=O)CC(C(=O)[O-])[NH+]2CCN(CC2)C)C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=O)C[C@H](C(=O)[O-])[NH+]2CCN(CC2)C)C

InChI

InChI=1S/C18H27N3O3/c1-4-14-7-5-6-13(2)17(14)19-16(22)12-15(18(23)24)21-10-8-20(3)9-11-21/h5-7,15H,4,8-12H2,1-3H3,(H,19,22)(H,23,24)/t15-/m1/s1