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

Systemtic Name: 2-azaniumyl-3-[3,5-bis(iodanyl)-4-(4-oxidanyl-3-pentyl-phenoxy)phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-(4-hydroxy-3-pentyl-phenoxy)-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-(4-hydroxy-3-pentylphenoxy)-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-(4-hydroxy-3-pentylphenoxy)-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-(3-amyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propionate Formula: C20H23I2NO4 MolecularWeight: 595.20986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

CCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C20H23I2NO4/c1-2-3-4-5-13-11-14(6-7-18(13)24)27-19-15(21)8-12(9-16(19)22)10-17(23)20(25)26/h6-9,11,17,24H,2-5,10,23H2,1H3,(H,25,26)