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Meglumine Diatrizoate

CAS: 131-49-7 | C18H26I3N3O9

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 131-49-7

Molecular Formula: C18H26I3N3O9

Molecular Weight: 809.1300000000003 g/mol

Names and Synonyms:

Meglumine Diatrizoate Common Name

Angiografin 60 Synonym

Angiografin 310 Synonym

Angiografin 65 Synonym

Angiographin Synonym

Angiovist 282 Synonym

N-Methylglucamine diatrizoate Synonym

Reno M 60 Synonym

Amidotrizoic acid methylglucamine salt Synonym

Hypaque 13.4 Synonym

Reno-M-Dip Synonym

Unipaque Synonym

Renurix Synonym

Methylglucammonium 2,4,6-triiodo-3,5-dipropionamidobenzoate Synonym

Hypaque M 30 Synonym

Methylglucamine diatrixoate Synonym

Urografic acid methylglucamine salt Synonym

Methylglucamine 3,5-diacetamido-2,4,6-triiodobenzoate Synonym

3,5-Diacetamido-2,4,6-triiodobenzoic acid methylglucamine salt Synonym

Urovist Synonym

Diatrizoate methylglucamine Synonym

Hypaque 60 Synonym

Angiografin Synonym

Meglumine amidotrizoate Synonym

Renograffin M 76 Synonym

Methylglucamine diacetyldiaminetriiodobenzoate Synonym

Ditrizoate methylglucamine Synonym

Diatrizoate meglumine Synonym

Renografin Synonym

Meglumine diatrizoate Synonym

Hypaque meglumine Synonym

Gastrografin Synonym

Cardiografin Synonym

Methylglucamine diatrizoate Synonym

Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, compd. with 1-deoxy-1-methylaminosorbitol Synonym

Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1) Synonym

Sorbitol, 1-deoxy-1-methylamino-, compd. with 3,5-diacetamido-2,4,6-triiodobenzoic acid Synonym

Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, compd. with 1-deoxy-1-(methylamino)glucitol Synonym

D-Glucitol, 1-deoxy-1-(methylamino)-, 3,5-bis(acetylamino)-2,4,6-triiodobenzoate (salt) 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 (1:1) Synonym

Identifiers:

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:

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

Spectral Data

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

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

External Resources

PubChem CAS NIST

All Properties

Comprehensive physical and chemical properties

Molecular

Property	Value	Source
Molecular Weight	809.1300000000003 g/mol	RDKit

Exact

Property	Value	Source
Exact Molecular Weight	808.8803234120002 g/mol	RDKit

Heavy

Property	Value	Source
Heavy Atom Count	33 count	RDKit

Hydrogen

Property	Value	Source
Hydrogen Bond Acceptors	9 count	RDKit
Hydrogen Bond Donors	9 count	RDKit

Rotatable

Property	Value	Source
Rotatable Bonds	9 count	RDKit

Aromatic

Property	Value	Source
Aromatic Ring Count	1 count	RDKit

Topological

Property	Value	Source
Topological Polar Surface Area	215.65999999999997 Å²	RDKit

Physical Properties

Property	Value	Source
LogP	1.0560999999999994	RDKit
molecular_mass	809.13 g/mol	Legacy Database
cas-canonical-smile	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 None	Legacy Database
cas-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 None	Legacy Database
cas-inchi-key	InChIKey=MIKKOBKEXMRYFQ-WZTVWXICSA-N None	Legacy Database
cas-name	Meglumine diatrizoate None	Legacy Database

Molar

Property	Value	Source
Molar Refractivity	147.3876	RDKit