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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)CC3=CC=NC=C3)O

Isomeric SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)CC3=CC=NC=C3)O

InChI

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