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1 FDF Dossiers, 1 FDA Orange Book

1 FDF Dossiers
1 FDA Orange Book

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Chemistry

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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

Methylglucamine Metrizoate

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 Formula	C₁₉H₂₈I₃N₃O₉
Molecular Weight	823.2 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	822.8960 g/mol
Monoisotopic Mass	822.8960 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2