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    Methylglucamine Metrizoate

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Metrizoate meglumine, Isopaque cerebral, Rjy6jr42wq, 7241-11-4, Isopaque coronar, Unii-rjy6jr42wq
    Molecular Formula
    C19H28I3N3O9
    Molecular Weight
    823.2  g/mol
    InChI Key
    TXKOGNLDVKUFSI-WZTVWXICSA-N
    FDA UNII
    RJY6JR42WQ
    Metrizoate Meglumine is mETRIZOATE MEGLUMINE RJY6JR42WQ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
    2.1.2 InChI
    InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
    2.1.3 InChI Key
    TXKOGNLDVKUFSI-WZTVWXICSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CNCC(C(C(C(CO)O)O)O)O
    2.1.5 Isomeric SMILES
    CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    RJY6JR42WQ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Isopaque Cerebral

    2. Isopaque Coronar

    3. Meglumine Calcium Metrizoate

    4. Methylglucamine Metrizoate

    5. Methylglucamine Metrizoate Calcium

    6. Sodium Meglumine Calcium Metrizoate

    2.3.2 Depositor-Supplied Synonyms

    1. Metrizoate Meglumine

    2. Isopaque Cerebral

    3. Rjy6jr42wq

    4. 7241-11-4

    5. Isopaque Coronar

    6. Unii-rjy6jr42wq

    7. Metrizoate De Methylglucamine

    8. Schembl1237977

    9. Chembl1200353

    10. Einecs 230-641-3

    11. Meglumine Metrizoate [mart.]

    12. Meglumine Metrizoate [who-dd]

    13. Metrizoate De Methylglucamine [french]

    14. 1-deoxy-1-(methylamino)-d-glucitol 3-(acetylamino)-5-(acetyl Methylamino)-2,4,6-triiodobenzoate(salt) Mixt. With 3-(acetylamino)-5-(acetylmethylamino)-2,4,6,- Triiodobenzoic Acid Calcium Salt (2:1)

    15. Meglumine Metrizoate [orange Book]

    16. Q27288154

    17. 1-deoxy-1-(methylamino)-d-glucitol 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoate

    18. 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic Acid;(2r,3r,4r,5s)-6-(methylamino)hexane-1,2,3,4,5-pentol

    19. Benzoic Acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-, Compd. With D-glucitol, 1-deoxy-1-(methylamino)- (1:1)

    20. D-glucitol, 1-deoxy-1-(methylamino)-, 3-acetamido-5-(n-methylacetamido)-2,4,6-triiodobenzoate (salt)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 823.2 g/mol
    Molecular Formula C19H28I3N3O9
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass822.8960 g/mol
    Monoisotopic Mass822.8960 g/mol
    Topological Polar Surface Area200 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity582
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2