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Diatrizoic Acid Dihydrate

CAT: 0013-GTR19204159-01Size: 25 mgDry Ice: NoHazardous: No
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Description
Diatrizoic Acid Dihydrate is a water-soluble iodinated radiocontrast agent. It is primarily utilized for gastrointestinal tract imaging in clinical and preclinical research, particularly as an alternative for subjects with barium sensitivity. Its application extends to in vitro studies of contrast agent mechanisms and vascular permeability.
CAS Number
50978-11-5
Smiles
O.O.CC (=O) Nc1c (I) c (NC (C) =O) c (I) c (C (O) =O) c1I
Molecular Formula
C11H13I3N2O6
Molecular Weight
649.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Diatrizoic acid dihydrate

Amidotrizoic acid dihydrate is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has a role as a radioopaque medium. It contains an amidotrizoic acid.

CAS Number50978-11-5
PubChem CID12598086
IUPAC Name3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate
Molecular FormulaC11H13I3N2O6
Molecular Weight649.94
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity390
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.O.O
InChI
InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2
InChIKey
JHQKUXXJPHSPOL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diatrizoic acid dihydrate
CAS: 50978-11-5
CID: 12598086
Formula: C11H13I3N2O6
MW: 649.94
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.94
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass649.7908
Monoisotopic Mass649.7908
Topological Polar Surface Area97.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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