(2S)-4-(4-chlorophenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanoate

Systemtic Name: (2S)-4-(4-chlorophenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanoate Openeye Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-chlorophenyl)-4-oxo-butanoate CAS Name: (2S)-4-(4-chlorophenyl)-4-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]butanoate IUPAC Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-chlorophenyl)-4-oxobutanoate Traditional Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-chlorophenyl)-4-keto-butyrate Formula: C21H23ClN2O3 MolecularWeight: 386.87192

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1CN(CC[NH+]1[C@@H](CC(=O)C2=CC=C(C=C2)Cl)C(=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)20(25)14-19(21(26)27)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,26,27)/t19-/m0/s1