3-(4-azanylbutanoylamino)-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)benzoic acid

Systemtic Name: 3-(4-azanylbutanoylamino)-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)benzoic acid Openeye Name: 3-(4-aminobutanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid CAS Name: 3-[(4-amino-1-oxobutyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid IUPAC Name: 3-(4-aminobutanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid Traditional Name: 3-(4-aminobutanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid Formula: C13H14I3N3O4 MolecularWeight: 656.98137

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCN)I)C(=O)O)I

Isomeric SMILES

CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCN)I)C(=O)O)I

InChI

InChI=1S/C13H14I3N3O4/c1-18-12(21)6-8(14)7(13(22)23)10(16)11(9(6)15)19-5(20)3-2-4-17/h2-4,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)