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

Systemtic Name: 2-azaniumyl-3-[4-[3-(2-azanylethyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoate Openeye Name: 3-[4-[3-(2-aminoethyl)-4-hydroxy-phenoxy]-3,5-diiodo-phenyl]-2-azaniumyl-propanoate CAS Name: 3-[4-[3-(2-aminoethyl)-4-hydroxyphenoxy]-3,5-diiodophenyl]-2-ammoniopropanoate IUPAC Name: 3-[4-[3-(2-aminoethyl)-4-hydroxyphenoxy]-3,5-diiodophenyl]-2-azaniumylpropanoate Traditional Name: 3-[4-[3-(2-aminoethyl)-4-hydroxy-phenoxy]-3,5-diiodo-phenyl]-2-ammonio-propionate Formula: C17H18I2N2O4 MolecularWeight: 568.14476

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)CCN)O

Isomeric SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)CCN)O

InChI

InChI=1S/C17H18I2N2O4/c18-12-5-9(7-14(21)17(23)24)6-13(19)16(12)25-11-1-2-15(22)10(8-11)3-4-20/h1-2,5-6,8,14,22H,3-4,7,20-21H2,(H,23,24)