methyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C21H26N3O4+ MolecularWeight: 384.44884

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3O

InChI

InChI=1S/C21H25N3O4/c1-28-21(27)17-8-6-16(7-9-17)14-22-20(26)15-23-10-12-24(13-11-23)18-4-2-3-5-19(18)25/h2-9,25H,10-15H2,1H3,(H,22,26)/p+1