2-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 2-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 2-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 2-[[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-piperazin-4-iumyl]-oxomethyl]benzoate IUPAC Name: 2-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 2-[4-[(1S)-1-(2,4-dimethylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Formula: C22H26N2O3 MolecularWeight: 366.45344

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3C(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)[C@H](C)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3C(=O)[O-])C

InChI

InChI=1S/C22H26N2O3/c1-15-8-9-18(16(2)14-15)17(3)23-10-12-24(13-11-23)21(25)19-6-4-5-7-20(19)22(26)27/h4-9,14,17H,10-13H2,1-3H3,(H,26,27)/t17-/m0/s1