[3-acetamido-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)phenyl]methyl-[2,3-bis(oxidanyl)propyl]-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium chloride

Systemtic Name: [3-acetamido-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)phenyl]methyl-[2,3-bis(oxidanyl)propyl]-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium chloride Openeye Name: [3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]methyl-(2,3-dihydroxypropyl)-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]ammonium chloride CAS Name: [3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]methyl-(2,3-dihydroxypropyl)-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]ammonium chloride IUPAC Name: [3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]methyl-(2,3-dihydroxypropyl)-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium chloride Traditional Name: [3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzyl]-glyceryl-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]ammonium chloride Formula: C21H33ClI3N3O9 MolecularWeight: 887.66783

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C[N+](C)(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CC(CO)O)I)C(=O)NC)I.[Cl-]

InChI

InChI=1S/C21H32I3N3O9.ClH/c1-9(30)26-18-16(23)11(15(22)14(17(18)24)21(36)25-2)5-27(3,4-10(31)7-28)6-12(32)19(34)20(35)13(33)8-29;/h10,12-13,19-20,28-29,31-35H,4-8H2,1-3H3,(H-,25,26,30,36);1H/t10?,12-,13+,19+,20+,27?;/m0./s1