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

Systemtic Name: (2R)-4-[(3,5-dimethylphenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate Openeye Name: (2R)-4-(3,5-dimethylanilino)-4-oxo-2-piperazin-1-ium-1-yl-butanoate CAS Name: (2R)-4-(3,5-dimethylanilino)-4-oxo-2-(1-piperazin-1-iumyl)butanoate IUPAC Name: (2R)-4-(3,5-dimethylanilino)-4-oxo-2-piperazin-1-ium-1-ylbutanoate Traditional Name: (2R)-4-(3,5-dimethylanilino)-4-keto-2-piperazin-1-ium-1-yl-butyrate Formula: C16H23N3O3 MolecularWeight: 305.37212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=O)CC(C(=O)[O-])[NH+]2CCNCC2)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=O)C[C@H](C(=O)[O-])[NH+]2CCNCC2)C

InChI

InChI=1S/C16H23N3O3/c1-11-7-12(2)9-13(8-11)18-15(20)10-14(16(21)22)19-5-3-17-4-6-19/h7-9,14,17H,3-6,10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m1/s1