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    Sodium Ioxaglate

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 1290.9 g/mol
    Molecular Formula C24H20I6N5NaO8
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count10
    Exact Mass1290.5478 g/mol
    Monoisotopic Mass1290.5478 g/mol
    Topological Polar Surface Area197 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    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.)