3-acetamido-2,4,6-tris(iodanyl)-5-[(1-oxidanyl-1-oxidanylidene-butan-2-yl)carbamoyl]benzoic acid

Systemtic Name: 3-acetamido-2,4,6-tris(iodanyl)-5-[(1-oxidanyl-1-oxidanylidene-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 3-acetamido-5-(1-carboxypropylcarbamoyl)-2,4,6-triiodo-benzoic acid CAS Name: 3-acetamido-5-[[(1-hydroxy-1-oxobutan-2-yl)amino]-oxomethyl]-2,4,6-triiodobenzoic acid IUPAC Name: 3-acetamido-5-[(1-hydroxy-1-oxobutan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid Traditional Name: 3-acetamido-5-(1-carboxypropylcarbamoyl)-2,4,6-triiodo-benzoic acid Formula: C14H13I3N2O6 MolecularWeight: 685.97623

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I

Isomeric SMILES

CCC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I

InChI

InChI=1S/C14H13I3N2O6/c1-3-5(13(22)23)19-12(21)6-8(15)7(14(24)25)10(17)11(9(6)16)18-4(2)20/h5H,3H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)