3-(hexanoylamino)-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)benzoate; methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium

Systemtic Name: 3-(hexanoylamino)-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)benzoate; methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium Openeye Name: 3-(hexanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoate; methyl(2,3,4,5,6-pentahydroxyhexyl)ammonium CAS Name: methyl(2,3,4,5,6-pentahydroxyhexyl)ammonium; 2,4,6-triiodo-3-(methylcarbamoyl)-5-(1-oxohexylamino)benzoate IUPAC Name: 3-(hexanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoate; methyl(2,3,4,5,6-pentahydroxyhexyl)azanium Traditional Name: 3-(caproylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoate; methyl(2,3,4,5,6-pentahydroxyhexyl)ammonium Formula: C22H34I3N3O9 MolecularWeight: 865.23347

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O

Isomeric SMILES

CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.C[NH2+]CC(C(C(C(CO)O)O)O)O

InChI

InChI=1S/C15H17I3N2O4.C7H17NO5/c1-3-4-5-6-7(21)20-13-11(17)8(14(22)19-2)10(16)9(12(13)18)15(23)24;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,19,22)(H,20,21)(H,23,24);4-13H,2-3H2,1H3