methyl 2-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 2-[[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 2-[[2-[4-(coumaran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C23H29N3O4+2 MolecularWeight: 411.49406

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

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