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ACTIVE PHARMA INGREDIENTS

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Also known as: Sodium ioxaglate, 67992-58-9, Ioxaglate sodium [usan], Hq43cn02u9, Hexabrix, Ioxaglate sodium (usan)

Molecular Formula

C₂₄H₂₀I₆N₅NaO₈

Molecular Weight

1290.9 g/mol

InChI Key

MBVDCEVFLAONHO-UHFFFAOYSA-M

FDA UNII

HQ43CN02U9

A low-osmolar, ionic contrast medium used in various radiographic procedures.

1 2D Structure

Sodium Ioxaglate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoate

2.1.2 InChI

InChI=1S/C24H21I6N5O8.Na/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);/q;+1/p-1

2.1.3 InChI Key

MBVDCEVFLAONHO-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I.[Na+]

2.2 Other Identifiers

2.2.1 UNII

HQ43CN02U9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Hexabrix

2. Ioxaglate

3. Ioxaglate Meglumine

4. Ioxaglate, Methylglucamine

5. Ioxaglic Acid

6. Ioxaglic Acid Monosodium Salt

7. Ioxaglic Acid, Calcium Salt (2:1)

8. Meglumine, Ioxaglate

9. Methylglucamine Ioxaglate

10. P-286 (contrast Media)

11. P286 (contrast Media)

2.3.2 Depositor-Supplied Synonyms

1. Sodium Ioxaglate

2. 67992-58-9

3. Ioxaglate Sodium [usan]

4. Hq43cn02u9

5. Hexabrix

6. Ioxaglate Sodium (usan)

7. Sodium N-(2-hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(n-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamate

8. Sodium;3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoate

9. Benzoic Acid, 3-((((3-(acetylmethylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoyl)amino)acetyl)amino)-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodo-, Sodium Salt

10. Unii-hq43cn02u9

11. Einecs 268-060-2

12. Ioxaglic Acid Sodium

13. Schembl492669

14. Chembl1200743

15. Ioxaglate Sodium [vandf]

16. Dtxsid40218187

17. Sodium Ioxaglate [mart.]

18. Ioxaglate Sodium [who-dd]

19. Ioxaglate Sodium [orange Book]

20. Hexabrix Component Ioxaglate Sodium

21. Ft-0670407

22. Ioxaglate Sodium Component Of Hexabrix

23. D04599

24. Q27280055

25. Benzoic Acid, 3-((((3-(acetylmethylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoyl)amino)acetyl)amino)-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodo-, Monosodium Salt

26. Sodium 3-((((3-(acetylmethylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoyl)amino)acetyl)amino)-5-(((2-hydroxyethyl)amino)carbonyl)-2,4,6-triiodobenzoate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₀I₆N₅NaO₈
Molecular Weight	1290.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	1290.5478 g/mol
Monoisotopic Mass	1290.5478 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1100
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	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Contrast Media

Substances used to allow enhanced visualization of tissues. (See all compounds classified as Contrast Media.)

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