3,5-diacetamido-4-[(2-ethoxycarbonylphenyl)methyl]-2,4,6-tris(iodanyl)cyclohexa-2,5-diene-1-carboxylate

Systemtic Name: 3,5-diacetamido-4-[(2-ethoxycarbonylphenyl)methyl]-2,4,6-tris(iodanyl)cyclohexa-2,5-diene-1-carboxylate Openeye Name: 3,5-diacetamido-4-[(2-ethoxycarbonylphenyl)methyl]-2,4,6-triiodo-cyclohexa-2,5-diene-1-carboxylate CAS Name: 3,5-diacetamido-4-[(2-ethoxycarbonylphenyl)methyl]-2,4,6-triiodo-1-cyclohexa-2,5-dienecarboxylate IUPAC Name: 3,5-diacetamido-4-[(2-ethoxycarbonylphenyl)methyl]-2,4,6-triiodocyclohexa-2,5-diene-1-carboxylate Traditional Name: 3,5-diacetamido-4-(2-carbethoxybenzyl)-2,4,6-triiodo-cyclohexa-2,5-diene-1-carboxylate Formula: C21H20I3N2O6- MolecularWeight: 777.10671

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1CC2(C(=C(C(C(=C2NC(=O)C)I)C(=O)[O-])I)NC(=O)C)I

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1CC2(C(=C(C(C(=C2NC(=O)C)I)C(=O)[O-])I)NC(=O)C)I

InChI

InChI=1S/C21H21I3N2O6/c1-4-32-20(31)13-8-6-5-7-12(13)9-21(24)17(25-10(2)27)15(22)14(19(29)30)16(23)18(21)26-11(3)28/h5-8,14H,4,9H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/p-1