2-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 2-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 2-[4-[(1S)-1-(4-isopropylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 2-[oxo-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]-1-piperazin-4-iumyl]methyl]benzoate IUPAC Name: 2-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 2-[4-[(1S)-1-p-cumenylethyl]piperazin-4-ium-1-carbonyl]benzoate Formula: C23H28N2O3 MolecularWeight: 380.48002

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O3/c1-16(2)18-8-10-19(11-9-18)17(3)24-12-14-25(15-13-24)22(26)20-6-4-5-7-21(20)23(27)28/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)/t17-/m0/s1