3-acetamido-2,4,6-tris(iodanyl)-5-(2-oxidanylidenepropylamino)benzoate; calcium

Systemtic Name: 3-acetamido-2,4,6-tris(iodanyl)-5-(2-oxidanylidenepropylamino)benzoate; calcium Openeye Name: 3-acetamido-5-(acetonylamino)-2,4,6-triiodo-benzoate; calcium CAS Name: 3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate; calcium IUPAC Name: 3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate; calcium Traditional Name: 3-acetamido-5-(acetonylamino)-2,4,6-triiodo-benzoate; calcium Formula: C24H20CaI6N4O8-2 MolecularWeight: 1293.94242

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CNC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)[O-])I.CC(=O)CNC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)[O-])I.[Ca]

Isomeric SMILES

CC(=O)CNC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)[O-])I.CC(=O)CNC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)[O-])I.[Ca]

InChI

InChI=1S/2C12H11I3N2O4.Ca/c2*1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19;/h2*16H,3H2,1-2H3,(H,17,19)(H,20,21);/p-2