ethyl 2-[[4-(cyanomethyl)piperazin-1-ium-1-yl]methyl]-5-oxidanyl-1-benzofuran-3-carboxylate

Systemtic Name: ethyl 2-[[4-(cyanomethyl)piperazin-1-ium-1-yl]methyl]-5-oxidanyl-1-benzofuran-3-carboxylate Openeye Name: ethyl 2-[[4-(cyanomethyl)piperazin-1-ium-1-yl]methyl]-5-hydroxy-benzofuran-3-carboxylate CAS Name: 2-[[4-(cyanomethyl)-1-piperazin-1-iumyl]methyl]-5-hydroxy-3-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(cyanomethyl)piperazin-1-ium-1-yl]methyl]-5-hydroxy-1-benzofuran-3-carboxylate Traditional Name: 2-[[4-(cyanomethyl)piperazin-1-ium-1-yl]methyl]-5-hydroxy-benzofuran-3-carboxylic acid ethyl ester Formula: C18H22N3O4+ MolecularWeight: 344.38498

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C[NH+]3CCN(CC3)CC#N

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)C[NH+]3CCN(CC3)CC#N

InChI

InChI=1S/C18H21N3O4/c1-2-24-18(23)17-14-11-13(22)3-4-15(14)25-16(17)12-21-9-7-20(6-5-19)8-10-21/h3-4,11,22H,2,6-10,12H2,1H3/p+1