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

Systemtic Name: (2S)-4-(4-ethoxyphenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanoate Openeye Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-ethoxyphenyl)-4-oxo-butanoate CAS Name: (2S)-4-(4-ethoxyphenyl)-4-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]butanoate IUPAC Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoate Traditional Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-keto-4-p-phenetyl-butyrate Formula: C23H28N2O4 MolecularWeight: 396.47942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)CC(C(=O)[O-])[NH+]2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)C[C@@H](C(=O)[O-])[NH+]2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C23H28N2O4/c1-2-29-20-10-8-19(9-11-20)22(26)16-21(23(27)28)25-14-12-24(13-15-25)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3,(H,27,28)/t21-/m0/s1