3-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: 3-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: 3-[4-[(1S)-1-(4-isopropylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate CAS Name: 3-[oxo-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]-1-piperazin-4-iumyl]methyl]benzoate IUPAC Name: 3-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 3-[4-[(1S)-1-p-cumenylethyl]piperazin-4-ium-1-carbonyl]benzoate Formula: C23H28N2O3 MolecularWeight: 380.48002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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