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

Systemtic Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-4-oxo-butanoate CAS Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-piperazin-4-iumyl]-4-oxobutanoate IUPAC Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-4-oxobutanoate Traditional Name: 4-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]-4-keto-butyrate Formula: C18H26N2O3 MolecularWeight: 318.41064

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H26N2O3/c1-13-4-5-16(12-14(13)2)15(3)19-8-10-20(11-9-19)17(21)6-7-18(22)23/h4-5,12,15H,6-11H2,1-3H3,(H,22,23)/t15-/m0/s1