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

Systemtic Name: methyl 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]-4-methyl-benzoate Openeye Name: methyl 3-[[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-[4-(coumaran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C24H31N3O4+2 MolecularWeight: 425.52064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C24H29N3O4/c1-17-3-5-20(24(29)30-2)14-21(17)25-23(28)16-27-10-8-26(9-11-27)15-18-4-6-22-19(13-18)7-12-31-22/h3-6,13-14H,7-12,15-16H2,1-2H3,(H,25,28)/p+2