Diatrizoic Acid Dihydrate

Synopsis, Chemistry

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Also known as: 50978-11-5, Amidotrizoic acid dihydrate, 3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate, Chebi:59733, Unii-408463f217, Dsstox_cid_28886

Molecular Formula

C₁₁H₁₃I₃N₂O₆

Molecular Weight

649.94 g/mol

InChI Key

JHQKUXXJPHSPOL-UHFFFAOYSA-N

FDA UNII

408463F217

1 2D Structure

Diatrizoic Acid Dihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate

2.1.2 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

2.1.3 InChI Key

JHQKUXXJPHSPOL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.O.O

2.2 Other Identifiers

2.2.1 UNII

408463F217

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 50978-11-5

2. Amidotrizoic Acid Dihydrate

3. 3,5-diacetamido-2,4,6-triiodobenzoic Acid Dihydrate

4. Chebi:59733

5. Unii-408463f217

6. Dsstox_cid_28886

7. Dsstox_rid_83154

8. Dsstox_gsid_48960

9. 2,4,6-triiodo-3,5-diacetamidobenzoic Acid Dihydrate

10. 408463f217

11. 3,5-bis(acetylamino)-2,4,6-triiodobenzoic Acid Dihydrate

12. 3,5-diacetamido-2,4,6-triiodobenzoic Acid--water (1/2)

13. Cas-50978-11-5

14. Ncgc00021123-02

15. Amidotrizoic Acid [ban:jan]

16. 3,5-diacetamido-2,4,6-triiodobenzoic Acid;dihydrate

17. Chembl3188504

18. Dtxsid1048960

19. Hms3715h18

20. Act05335

21. Amy33530

22. Tox21_113395

23. Mfcd06408002

24. Akos025310142

25. Tox21_113395_1

26. Ccg-221238

27. Ncgc00021123-03

28. As-13492

29. Ft-0652238

30. Amidotrizoic Acid, Dehydrate [who-ip]

31. D96087

32. 3,5-diacetamido-2,4,6-triiodobenzoicaciddihydrate

33. Amidotrizoic Acid Dihydrate [ep Monograph]

34. Sr-01000003031

35. Sr-01000003031-5

36. Q27126875

37. Acidum Amidotrizoicum, Dehydrate [who-ip Latin]

38. Benzoic Acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, Hydrate (1:2)

2.3.2 Other Synonyms

1. Amidotrizoic Acid

2. Diatrizoic Acid

3. Diatrizoate

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃I₃N₂O₆
Molecular Weight	649.94 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	649.7908 g/mol
Monoisotopic Mass	649.7908 g/mol
Topological Polar Surface Area	97.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	391
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3