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Molecule

Meglumine Diatrizoate

CAS: 131-49-7 · C18H26I3N3O9

2D Structure

3D Structure

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Basic Information

CAS Registry Number
131-49-7
Molecular Formula
C18H26I3N3O9
Molecular Mass
809.13 g/mol

Identifiers

CAS Registry Number

131-49-7

SMILES

CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI Key

MIKKOBKEXMRYFQ-WZTVWXICSA-N

InChI

InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

Names and Synonyms

  • Meglumine Diatrizoate Common Name
  • D-Glucitol, 1-deoxy-1-(methylamino)-, 3,5-bis(acetylamino)-2,4,6-triiodobenzoate (1:1) Synonym
  • Glucitol, 1-deoxy-1-(methylamino)-, 3,5-diacetamido-2,4,6-triiodobenzoate (salt), D- Synonym
  • D-Glucitol, 1-deoxy-1-(methylamino)-, 3,5-bis(acetylamino)-2,4,6-triiodobenzoate (salt) Synonym
  • Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, compd. with 1-deoxy-1-(methylamino)glucitol Synonym
  • Sorbitol, 1-deoxy-1-methylamino-, compd. with 3,5-diacetamido-2,4,6-triiodobenzoic acid Synonym
  • Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1) Synonym
  • Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, compd. with 1-deoxy-1-methylaminosorbitol Synonym
  • Methylglucamine diatrizoate Synonym
  • Cardiografin Synonym
  • Gastrografin Synonym
  • Hypaque meglumine Synonym
  • Meglumine diatrizoate Synonym
  • Renografin Synonym
  • Diatrizoate meglumine Synonym
  • Ditrizoate methylglucamine Synonym
  • Methylglucamine diacetyldiaminetriiodobenzoate Synonym
  • Renograffin M 76 Synonym
  • Meglumine amidotrizoate Synonym
  • Angiografin Synonym
  • Hypaque 60 Synonym
  • Diatrizoate methylglucamine Synonym
  • Urovist Synonym
  • 3,5-Diacetamido-2,4,6-triiodobenzoic acid methylglucamine salt Synonym
  • Methylglucamine 3,5-diacetamido-2,4,6-triiodobenzoate Synonym
  • Urografic acid methylglucamine salt Synonym
  • Methylglucamine diatrixoate Synonym
  • Hypaque M 30 Synonym
  • Methylglucammonium 2,4,6-triiodo-3,5-dipropionamidobenzoate Synonym
  • Renurix Synonym
  • Unipaque Synonym
  • Reno-M-Dip Synonym
  • Hypaque 13.4 Synonym
  • Amidotrizoic acid methylglucamine salt Synonym
  • Reno M 60 Synonym
  • N-Methylglucamine diatrizoate Synonym
  • Angiovist 282 Synonym
  • Angiographin Synonym
  • Angiografin 65 Synonym
  • Angiografin 310 Synonym
  • Angiografin 60 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 809.13 g/mol CAS Common Chemistry
809.1300000000003 g/mol RDKit
Canonical SMILES O=C(O)C=1C(I)=C(NC(=O)C)C(I)=C(NC(=O)C)C1I.OCC(O)C(O)C(O)C(O)CNC CAS Common Chemistry
InChI InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1 CAS Common Chemistry
InChI Key InChIKey=MIKKOBKEXMRYFQ-WZTVWXICSA-N CAS Common Chemistry
Name Meglumine diatrizoate CAS Common Chemistry
Heavy Atom Count 33 RDKit
Hydrogen Bond Acceptors 9 RDKit
Hydrogen Bond Donors 9 RDKit
Rotatable Bonds 9 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 215.65999999999997 Ų RDKit
215.66 Ų RDKit
LogP 1.0560999999999994 RDKit
1.0561 RDKit
Molar Refractivity 147.3876 cm³/mol RDKit
Ring Count 1 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5 RDKit
Exact Mass 808.8803234120002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 809.13 g/mol. Edit any field — others recompute live.

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