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

Systemtic Name: 3-(butanoylamino)-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)benzoate; methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium Openeye Name: 3-(butanoylamino)-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-oxobutylamino)benzoate IUPAC Name: 3-(butanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoate; methyl(2,3,4,5,6-pentahydroxyhexyl)azanium Traditional Name: 3-butyramido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate; methyl(2,3,4,5,6-pentahydroxyhexyl)ammonium Formula: C20H30I3N3O9 MolecularWeight: 837.18031

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=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

CCCC(=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/C13H13I3N2O4.C7H17NO5/c1-3-4-5(19)18-11-9(15)6(12(20)17-2)8(14)7(10(11)16)13(21)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h3-4H2,1-2H3,(H,17,20)(H,18,19)(H,21,22);4-13H,2-3H2,1H3