ethyl 5-acetyloxy-6-bromanyl-2-[[4-(cyanomethyl)piperazine-1,4-diium-1-yl]methyl]-1-benzofuran-3-carboxylate

Systemtic Name: ethyl 5-acetyloxy-6-bromanyl-2-[[4-(cyanomethyl)piperazine-1,4-diium-1-yl]methyl]-1-benzofuran-3-carboxylate Openeye Name: ethyl 5-acetoxy-6-bromo-2-[[4-(cyanomethyl)piperazine-1,4-diium-1-yl]methyl]benzofuran-3-carboxylate CAS Name: 5-acetyloxy-6-bromo-2-[[4-(cyanomethyl)-1-piperazine-1,4-diiumyl]methyl]-3-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyloxy-6-bromo-2-[[4-(cyanomethyl)piperazine-1,4-diium-1-yl]methyl]-1-benzofuran-3-carboxylate Traditional Name: 5-acetoxy-6-bromo-2-[[4-(cyanomethyl)piperazine-1,4-diium-1-yl]methyl]benzofuran-3-carboxylic acid ethyl ester Formula: C20H24BrN3O5+2 MolecularWeight: 466.32566

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(=O)C)Br)C[NH+]3CC[NH+](CC3)CC#N

Isomeric SMILES

CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(=O)C)Br)C[NH+]3CC[NH+](CC3)CC#N

InChI

InChI=1S/C20H22BrN3O5/c1-3-27-20(26)19-14-10-17(28-13(2)25)15(21)11-16(14)29-18(19)12-24-8-6-23(5-4-22)7-9-24/h10-11H,3,5-9,12H2,1-2H3/p+2