methyl 5-bromanyl-3-[2-(4-methylpiperazine-1,4-diium-1-yl)ethanoylamino]-1-benzofuran-2-carboxylate

Systemtic Name: methyl 5-bromanyl-3-[2-(4-methylpiperazine-1,4-diium-1-yl)ethanoylamino]-1-benzofuran-2-carboxylate Openeye Name: methyl 5-bromo-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]benzofuran-2-carboxylate CAS Name: 5-bromo-3-[[2-(4-methyl-1-piperazine-1,4-diiumyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid methyl ester IUPAC Name: methyl 5-bromo-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate Traditional Name: 5-bromo-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]coumarilic acid methyl ester Formula: C17H22BrN3O4+2 MolecularWeight: 412.27828

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)CC(=O)NC2=C(OC3=C2C=C(C=C3)Br)C(=O)OC

Isomeric SMILES

C[NH+]1CC[NH+](CC1)CC(=O)NC2=C(OC3=C2C=C(C=C3)Br)C(=O)OC

InChI

InChI=1S/C17H20BrN3O4/c1-20-5-7-21(8-6-20)10-14(22)19-15-12-9-11(18)3-4-13(12)25-16(15)17(23)24-2/h3-4,9H,5-8,10H2,1-2H3,(H,19,22)/p+2