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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

CCCCOCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C20H23I2NO5/c1-2-3-6-27-11-13-10-14(4-5-18(13)24)28-19-15(21)7-12(8-16(19)22)9-17(23)20(25)26/h4-5,7-8,10,17,24H,2-3,6,9,11,23H2,1H3,(H,25,26)