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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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