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    CAS 76801-93-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 76801-93-9, 5-amino-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide, 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide, 5-amino-2,4,6-triiodo-n,n'-bis(2,3-dihydroxypropyl)isophthalamide, 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide, 5-amino-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
    Molecular Formula
    C14H18I3N3O6
    Molecular Weight
    705.02  g/mol
    InChI Key
    KAEGSAWWVYMWIQ-UHFFFAOYSA-N
    FDA UNII
    5046WWA5VH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
    2.1.2 InChI
    InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
    2.1.3 InChI Key
    KAEGSAWWVYMWIQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I
    2.2 Other Identifiers
    2.2.1 UNII
    5046WWA5VH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 76801-93-9

    2. 5-amino-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

    3. 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

    4. 5-amino-2,4,6-triiodo-n,n'-bis(2,3-dihydroxypropyl)isophthalamide

    5. 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

    6. 5-amino-1-n,3-n-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

    7. 5046wwa5vh

    8. 3,5-bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline

    9. Mfcd08063355

    10. 1,3-benzenedicarboxamide, 5-amino-n1,n3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

    11. (+/-)-5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

    12. 5-amino-n,n`-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

    13. Usp Iohexol Related Compound B

    14. Iohexol Impurity J [ep]

    15. Unii-5046wwa5vh

    16. Usp Iohexol Related Compound B [usp]

    17. Usp Iohexol Related Compound B Rs [usp]

    18. Iohexol Related Compound B

    19. Ioversol Related Compound A

    20. Schembl619959

    21. Dtxsid90998124

    22. Bcp26337

    23. Akos015900512

    24. Ac-2655

    25. Iohexol Impurity J [ep Impurity]

    26. 5-amino-n,n Inverted Exclamation Mark -bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide

    27. As-15824

    28. Sy002417

    29. Db-029057

    30. Iohexol Related Compound B [usp-rs]

    31. Cs-0149660

    32. Ft-0641609

    33. Ioversol Related Compound A [usp-rs]

    34. 801a939

    35. A838834

    36. Iohexol Related Compound B [usp Impurity]

    37. Ioversol Related Compound A [usp Impurity]

    38. Q-101937

    39. Q27260752

    40. 5-amino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisopthalamide

    41. 5-amino-n,n'-bis-(2,3-dihydroxypropyl)-2,4,6-triiodoisophtalamide

    42. 5-amino-2,4,6-triiodo-n,n'-bis(2,3-dihydroxypropyl)-isophthalamide

    43. 5-amino-n,n`-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenediformamide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 705.02 g/mol
    Molecular Formula C14H18I3N3O6
    XLogP3-0.9
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass704.8330 g/mol
    Monoisotopic Mass704.8330 g/mol
    Topological Polar Surface Area165 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity449
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1