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

Systemtic Name: 2-azaniumyl-3-[4-(3-hexyl-4-oxidanyl-phenoxy)-3,5-bis(iodanyl)phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-(3-hexyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-(3-hexyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-(3-hexyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-(3-hexyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propionate Formula: C21H25I2NO4 MolecularWeight: 609.23644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

CCCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C21H25I2NO4/c1-2-3-4-5-6-14-12-15(7-8-19(14)25)28-20-16(22)9-13(10-17(20)23)11-18(24)21(26)27/h7-10,12,18,25H,2-6,11,24H2,1H3,(H,26,27)