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Synopsis

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Health Canada Patents

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Chemistry

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Also known as: Iotrol, 79770-24-4, Isovist, Osmovist, Isovist 300, Dl-3117

Molecular Formula

C₃₇H₄₈I₆N₆O₁₈

Molecular Weight

1626.2 g/mol

InChI Key

XUHXFSYUBXNTHU-UHFFFAOYSA-N

FDA UNII

16FL47B687

Nonionic, isotonic contrast medium designed for intrathecal use.

1 2D Structure

Iotrolan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide

2.1.2 InChI

InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)

2.1.3 InChI Key

XUHXFSYUBXNTHU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I

2.2 Other Identifiers

2.2.1 UNII

16FL47B687

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dl 3-117

2. Dl 3117

3. Dl-3-117

4. Iotrol

5. Isovist

6. Isovist 300

7. Osmovist

2.3.2 Depositor-Supplied Synonyms

1. Iotrol

2. 79770-24-4

3. Isovist

4. Osmovist

5. Isovist 300

6. Dl-3117

7. Compound Zk 39482

8. Zk 39 482

9. 1,3-benzenedicarboxamide, 5,5'-((1,3-dioxo-1,3-propanediyl)bis(methylimino))bis(n,n'-bis(2,3-dihydroxy-1-(hydroxymethyl)propyl)-2,4,6-triiodo-

10. Iotrovist

11. 16fl47b687

12. 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-n-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-n,3-n-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide

13. 5,5'-(malonylbis(methylimino))bis(n,n'-bis(2,3-dihydroxy-1-(hydroxymethyl)propyl)-2,4,6-triiodoisophthalamide)

14. Zk-39482

15. Zk-39-482

16. Iotrolanum [latin]

17. Osmovist 190

18. Osmovist 240

19. Iotrolanum

20. Iotrolum

21. Iotrolum [inn-latin]

22. Dl 3-117

23. Sh 437

24. Zk 39482

25. Unii-16fl47b687

26. Iotrolan(isovist)

27. Iotrolan [usan:inn:ban:jan]

28. Iotrolan [usan]

29. Iotrolan [inn]

30. Iotrolan [jan]

31. Iotrolan [mi]

32. Iotrolan [vandf]

33. Isovist 300 (tn)

34. Iotrolan [mart.]

35. Iotrolan [who-dd]

36. Schembl25535

37. Iotrolan (jan/usan/inn)

38. Iotrolan [orange Book]

39. Iotrolan For System Suitability

40. Iotrolan [ep Monograph]

41. Chembl1200555

42. Dtxsid0023165

43. Chebi:31715

44. Sh-l-437d

45. Db09487

46. Ft-0754152

47. D01714

48. 770i244

49. Q6064149

50. 5,5'-[(1,3-dioxopropane-1,3-diyl)bis(methylimino)]bis{n,n'-bis[2,3-dihydroxy-1-(hydroxymethyl)propyl]-2,4,6-triiodobenzene-1,3-dicarboxamide}

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₄₈I₆N₆O₁₈
Molecular Weight	1626.2 g/mol
XLogP3	-4.2
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	24
Exact Mass	1625.7293 g/mol
Monoisotopic Mass	1625.7293 g/mol
Topological Polar Surface Area	400 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1450
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1