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

Systemtic Name: methyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]butanoate CAS Name: 4-[[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]butanoate Traditional Name: 4-[[2-[4-(coumaran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]butyric acid methyl ester Formula: C20H31N3O4+2 MolecularWeight: 377.47784

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

Isomeric SMILES

COC(=O)CCCNC(=O)C[NH+]1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

InChI

InChI=1S/C20H29N3O4/c1-26-20(25)3-2-7-21-19(24)15-23-10-8-22(9-11-23)14-16-4-5-18-17(13-16)6-12-27-18/h4-5,13H,2-3,6-12,14-15H2,1H3,(H,21,24)/p+2