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

Systemtic Name: 2-azaniumyl-3-[3,5-bis(iodanyl)-4-[3-(4-methoxybutyl)-4-oxidanyl-phenoxy]phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-[4-hydroxy-3-(4-methoxybutyl)phenoxy]-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-[4-hydroxy-3-(4-methoxybutyl)phenoxy]-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-[4-hydroxy-3-(4-methoxybutyl)phenoxy]-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-[4-hydroxy-3-(4-methoxybutyl)phenoxy]-3,5-diiodo-phenyl]propionate Formula: C20H23I2NO5 MolecularWeight: 611.20926

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Descriptors Computed from Structure

Canonical SMILES:

COCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

COCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C20H23I2NO5/c1-27-7-3-2-4-13-11-14(5-6-18(13)24)28-19-15(21)8-12(9-16(19)22)10-17(23)20(25)26/h5-6,8-9,11,17,24H,2-4,7,10,23H2,1H3,(H,25,26)