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

Systemtic Name: 2-azaniumyl-3-[4-(3-butan-2-yl-4-oxidanyl-phenoxy)-3,5-bis(iodanyl)phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-(4-hydroxy-3-sec-butyl-phenoxy)-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-(4-hydroxy-3-sec-butyl-phenoxy)-3,5-diiodo-phenyl]propionate Formula: C19H21I2NO4 MolecularWeight: 581.18328

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21I2NO4/c1-3-10(2)13-9-12(4-5-17(13)23)26-18-14(20)6-11(7-15(18)21)8-16(22)19(24)25/h4-7,9-10,16,23H,3,8,22H2,1-2H3,(H,24,25)