4-[4-[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-2,6-bis(iodanyl)phenoxy]benzoic acid

Systemtic Name: 4-[4-[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-2,6-bis(iodanyl)phenoxy]benzoic acid Openeye Name: 4-[4-[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-hydroxy-3-oxo-propyl]-2,6-diiodo-phenoxy]benzoic acid CAS Name: 4-[4-[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-hydroxy-3-oxopropyl]-2,6-diiodophenoxy]benzoic acid IUPAC Name: 4-[4-[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-hydroxy-3-oxopropyl]-2,6-diiodophenoxy]benzoic acid Traditional Name: 4-[4-[2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-hydroxy-3-keto-propyl]-2,6-diiodo-phenoxy]benzoic acid Formula: C28H31I2N3O13 MolecularWeight: 871.36698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)OC2=C(C=C(C=C2I)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)I

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)OC2=C(C=C(C=C2I)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)I

InChI

InChI=1S/C28H31I2N3O13/c29-19-9-16(10-20(30)26(19)46-18-3-1-17(2-4-18)27(42)43)11-21(28(44)45)33(7-5-31(12-22(34)35)13-23(36)37)8-6-32(14-24(38)39)15-25(40)41/h1-4,9-10,21H,5-8,11-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)