3-azanyl-2,4,6-tris(iodanyl)-5-[(2-methyl-4-oxidanyl-butan-2-yl)carbamoyl]benzoic acid

Systemtic Name: 3-azanyl-2,4,6-tris(iodanyl)-5-[(2-methyl-4-oxidanyl-butan-2-yl)carbamoyl]benzoic acid Openeye Name: 3-amino-5-[(3-hydroxy-1,1-dimethyl-propyl)carbamoyl]-2,4,6-triiodo-benzoic acid CAS Name: 3-amino-5-[[(4-hydroxy-2-methylbutan-2-yl)amino]-oxomethyl]-2,4,6-triiodobenzoic acid IUPAC Name: 3-amino-5-[(4-hydroxy-2-methylbutan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid Traditional Name: 3-amino-5-[(3-hydroxy-1,1-dimethyl-propyl)carbamoyl]-2,4,6-triiodo-benzoic acid Formula: C13H15I3N2O4 MolecularWeight: 643.98261

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CCO)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I

Isomeric SMILES

CC(C)(CCO)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I

InChI

InChI=1S/C13H15I3N2O4/c1-13(2,3-4-19)18-11(20)5-7(14)6(12(21)22)9(16)10(17)8(5)15/h19H,3-4,17H2,1-2H3,(H,18,20)(H,21,22)