methyl(2,3,4,5,6-pentahydroxyhexyl)azanium2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoate

methyl(2,3,4,5,6-pentahydroxyhexyl)azanium;2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoate

CAS: 67314-29-8

Molecular Formula	`C19H28I3N3O9`
Molecular Weight	823.2 g/mol
Topological Polar Surface Area	216.0 A2
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	9
Rotatable Bonds	9
Exact Mass	822.896
Heavy Atoms	34
Complexity	563.0

Chemical Identifiers

CAS Number	67314-29-8
SMILES	`CCC(=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`
InChIKey	`PEDXMZAJBPKUJB-UHFFFAOYSA-N`

📖 Product Overview

methyl(2,3,4,5,6-pentahydroxyhexyl)azanium2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoate (CAS: 67314-29-8) is a chemical compound with molecular formula C19H28I3N3O9 and molecular weight 823.2 g/mol. Its IUPAC systematic name is methyl(2,3,4,5,6-pentahydroxyhexyl)azanium;2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoate. Topological Polar Surface Area 216.0 A2 Hydrogen Bond Donors 8 Hydrogen Bond Acceptors 9 Rotatable Bonds 9 Exact Mass 822.896 Heavy Atoms 34 Complexity 563.0 InChI Key: PEDXMZAJBPKUJB-UHFFFAOYSA-N. SMILES: CCC(=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.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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