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

Systemtic Name: 2-azaniumyl-3-[4-(3-heptyl-4-oxidanyl-phenoxy)-3,5-bis(iodanyl)phenyl]propanoate Openeye Name: 2-azaniumyl-3-[4-(3-heptyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propanoate CAS Name: 2-ammonio-3-[4-(3-heptyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate IUPAC Name: 2-azaniumyl-3-[4-(3-heptyl-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate Traditional Name: 2-ammonio-3-[4-(3-heptyl-4-hydroxy-phenoxy)-3,5-diiodo-phenyl]propionate Formula: C22H27I2NO4 MolecularWeight: 623.26302

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

Isomeric SMILES

CCCCCCCC1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)[O-])[NH3+])I)O

InChI

InChI=1S/C22H27I2NO4/c1-2-3-4-5-6-7-15-13-16(8-9-20(15)26)29-21-17(23)10-14(11-18(21)24)12-19(25)22(27)28/h8-11,13,19,26H,2-7,12,25H2,1H3,(H,27,28)