methyl 4-[[2-[(2R)-3-oxidanylidene-1-phenethyl-piperazin-1-ium-2-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[(2R)-3-oxidanylidene-1-phenethyl-piperazin-1-ium-2-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(2R)-3-oxo-1-phenethyl-piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[(2R)-3-oxo-1-phenethyl-2-piperazin-1-iumyl]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(2R)-3-oxo-1-phenethylpiperazin-1-ium-2-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(2R)-3-keto-1-phenethyl-piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C23H28N3O4+ MolecularWeight: 410.48612

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CC2C(=O)NCC[NH+]2CCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[C@@H]2C(=O)NCC[NH+]2CCC3=CC=CC=C3

InChI

InChI=1S/C23H27N3O4/c1-30-23(29)19-9-7-18(8-10-19)16-25-21(27)15-20-22(28)24-12-14-26(20)13-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,24,28)(H,25,27)/p+1/t20-/m1/s1