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

Systemtic Name: 2-azaniumyl-3-[4-(3-cyclohexyl-4-oxidanyl-phenoxy)-3,5-bis(iodanyl)phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-(3-cyclohexyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-(3-cyclohexyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-(3-cyclohexyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-(3-cyclohexyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propionate Formula: C21H23I2NO4 MolecularWeight: 607.22056

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=C(C=CC(=C2)OC3=C(C=C(C=C3I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

C1CCC(CC1)C2=C(C=CC(=C2)OC3=C(C=C(C=C3I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C21H23I2NO4/c22-16-8-12(10-18(24)21(26)27)9-17(23)20(16)28-14-6-7-19(25)15(11-14)13-4-2-1-3-5-13/h6-9,11,13,18,25H,1-5,10,24H2,(H,26,27)