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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
Angiografin 60
Angiografin 310
Angiografin 65
Angiographin
Angiovist 282
N-Methylglucamine diatrizoate
Reno M 60
Amidotrizoic acid methylglucamine salt
Hypaque 13.4
Reno-M-Dip
Unipaque
Renurix
Methylglucammonium 2,4,6-triiodo-3,5-dipropionamidobenzoate
Hypaque M 30
Methylglucamine diatrixoate
Urografic acid methylglucamine salt
Methylglucamine 3,5-diacetamido-2,4,6-triiodobenzoate
3,5-Diacetamido-2,4,6-triiodobenzoic acid methylglucamine salt
Urovist
Diatrizoate methylglucamine
Hypaque 60
Angiografin
Meglumine amidotrizoate
Renograffin M 76
Methylglucamine diacetyldiaminetriiodobenzoate
Ditrizoate methylglucamine
Diatrizoate meglumine
Renografin
Meglumine diatrizoate
Hypaque meglumine
Gastrografin
Cardiografin
Methylglucamine diatrizoate
Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, compd. with 1-deoxy-1-methylaminosorbitol
Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
Sorbitol, 1-deoxy-1-methylamino-, compd. with 3,5-diacetamido-2,4,6-triiodobenzoic acid
Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, compd. with 1-deoxy-1-(methylamino)glucitol
D-Glucitol, 1-deoxy-1-(methylamino)-, 3,5-bis(acetylamino)-2,4,6-triiodobenzoate (salt)
Glucitol, 1-deoxy-1-(methylamino)-, 3,5-diacetamido-2,4,6-triiodobenzoate (salt), D-
D-Glucitol, 1-deoxy-1-(methylamino)-, 3,5-bis(acetylamino)-2,4,6-triiodobenzoate (1:1)
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 1.0560999999999994 | RDKit |
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 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 147.3876 | RDKit |
