methyl 5-bromanyl-3-(3-morpholin-4-ium-4-ylpropanoylamino)-1-benzofuran-2-carboxylate

Systemtic Name: methyl 5-bromanyl-3-(3-morpholin-4-ium-4-ylpropanoylamino)-1-benzofuran-2-carboxylate Openeye Name: methyl 5-bromo-3-(3-morpholin-4-ium-4-ylpropanoylamino)benzofuran-2-carboxylate CAS Name: 5-bromo-3-[[3-(4-morpholin-4-iumyl)-1-oxopropyl]amino]-2-benzofurancarboxylic acid methyl ester IUPAC Name: methyl 5-bromo-3-(3-morpholin-4-ium-4-ylpropanoylamino)-1-benzofuran-2-carboxylate Traditional Name: 5-bromo-3-(3-morpholin-4-ium-4-ylpropanoylamino)coumarilic acid methyl ester Formula: C17H20BrN2O5+ MolecularWeight: 412.2551

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)CC[NH+]3CCOCC3

Isomeric SMILES

COC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)CC[NH+]3CCOCC3

InChI

InChI=1S/C17H19BrN2O5/c1-23-17(22)16-15(12-10-11(18)2-3-13(12)25-16)19-14(21)4-5-20-6-8-24-9-7-20/h2-3,10H,4-9H2,1H3,(H,19,21)/p+1