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

Systemtic Name: methyl 4-[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(2R)-1-(1-naphthylmethyl)-3-oxo-piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(2R)-1-(1-naphthalenylmethyl)-3-oxo-2-piperazin-1-iumyl]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(2R)-3-keto-1-(1-naphthylmethyl)piperazin-1-ium-2-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C26H28N3O4+ MolecularWeight: 446.51822

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CC2C(=O)NCC[NH+]2CC3=CC=CC4=CC=CC=C43

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[C@@H]2C(=O)NCC[NH+]2CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C26H27N3O4/c1-33-26(32)20-11-9-18(10-12-20)16-28-24(30)15-23-25(31)27-13-14-29(23)17-21-7-4-6-19-5-2-3-8-22(19)21/h2-12,23H,13-17H2,1H3,(H,27,31)(H,28,30)/p+1/t23-/m1/s1