(2S)-4-(4-methylphenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]butanoate

Systemtic Name: (2S)-4-(4-methylphenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]butanoate Openeye Name: (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-4-oxo-4-(p-tolyl)butanoate CAS Name: (2S)-4-(4-methylphenyl)-4-oxo-2-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]butanoate IUPAC Name: (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-4-(4-methylphenyl)-4-oxobutanoate Traditional Name: (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-4-keto-4-(p-tolyl)butyrate Formula: C22H27N2O3+ MolecularWeight: 367.46138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CC(C(=O)[O-])[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C[C@@H](C(=O)[O-])[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H26N2O3/c1-17-7-9-19(10-8-17)21(25)15-20(22(26)27)24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,26,27)/p+1/t20-/m0/s1