2-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethanoate

Systemtic Name: 2-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethanoate Openeye Name: 2-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-2-oxo-acetate CAS Name: 2-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-piperazin-4-iumyl]-2-oxoacetate IUPAC Name: 2-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-2-oxoacetate Traditional Name: 2-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-2-keto-acetate Formula: C16H22N2O3 MolecularWeight: 290.35748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(C)[NH+]2CCN(CC2)C(=O)C(=O)[O-])C

Isomeric SMILES

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

InChI

InChI=1S/C16H22N2O3/c1-11-4-5-14(10-12(11)2)13(3)17-6-8-18(9-7-17)15(19)16(20)21/h4-5,10,13H,6-9H2,1-3H3,(H,20,21)/t13-/m0/s1