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

Systemtic Name: 2-azaniumyl-3-[3,5-bis(iodanyl)-4-[4-oxidanyl-3-(phenylmethyl)phenoxy]phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-(3-benzyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-[4-hydroxy-3-(phenylmethyl)phenoxy]-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-(3-benzyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propionate Formula: C22H19I2NO4 MolecularWeight: 615.1995

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=C(C=CC(=C2)OC3=C(C=C(C=C3I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(C=CC(=C2)OC3=C(C=C(C=C3I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C22H19I2NO4/c23-17-9-14(11-19(25)22(27)28)10-18(24)21(17)29-16-6-7-20(26)15(12-16)8-13-4-2-1-3-5-13/h1-7,9-10,12,19,26H,8,11,25H2,(H,27,28)