2-azaniumyl-3-[3,5-bis(iodanyl)-4-[4-oxidanyl-3-(pyridin-2-ylmethyl)phenoxy]phenyl]propanoate

Systemtic Name: 2-azaniumyl-3-[3,5-bis(iodanyl)-4-[4-oxidanyl-3-(pyridin-2-ylmethyl)phenoxy]phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-[4-hydroxy-3-(2-pyridylmethyl)phenoxy]-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-[4-hydroxy-3-(2-pyridinylmethyl)phenoxy]-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-[4-hydroxy-3-(pyridin-2-ylmethyl)phenoxy]-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-[4-hydroxy-3-(2-pyridylmethyl)phenoxy]-3,5-diiodo-phenyl]propionate Formula: C21H18I2N2O4 MolecularWeight: 616.18756

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)CC2=C(C=CC(=C2)OC3=C(C=C(C=C3I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

C1=CC=NC(=C1)CC2=C(C=CC(=C2)OC3=C(C=C(C=C3I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C21H18I2N2O4/c22-16-7-12(9-18(24)21(27)28)8-17(23)20(16)29-15-4-5-19(26)13(11-15)10-14-3-1-2-6-25-14/h1-8,11,18,26H,9-10,24H2,(H,27,28)