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Molecule
Sodium Diatrizoate
CAS: 737-31-5 · C11H9I3N2NaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 737-31-5
- Molecular Formula
- C11H9I3N2NaO4
- Molecular Mass
- 636.91 g/mol
Identifiers
CAS Registry Number
737-31-5
SMILES
CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I.[Na]
InChI Key
TZLFDYTXCSSIIO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);
Names and Synonyms
- Sodium Diatrizoate Synonym
- Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, sodium salt (1:1) Synonym
- Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, monosodium salt Synonym
- Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, monosodium salt Synonym
- Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-, sodium salt Synonym
- Diatrizoate sodium Synonym
- Hypaque Synonym
- Hypaque sodium Synonym
- Sodium amidotrizoate Synonym
- Sodium 3,5-diacetamido-2,4,6-triiodobenzoate Synonym
- Sodium diatrizoate Synonym
- Triombrine Synonym
- Triombrin Synonym
- Hypaque 50 Synonym
- 3,5-Diacetamido-2,4,6-triiodobenzoic acid sodium salt Synonym
- Urografic acid sodium salt Synonym
- Radioselectan Synonym
- Urografin S Synonym
- Urovist 300 Synonym
- Urographing 370 Synonym
- Urovist sodium Synonym
- Urovist sodium 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 636.91 g/mol | CAS Common Chemistry |
| 636.9050000000002 g/mol | RDKit | |
| 636.905 g/mol | RDKit | |
| 637.913 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=1C(I)=C(NC(=O)C)C(I)=C(NC(=O)C)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=TZLFDYTXCSSIIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261 °C | CAS Common Chemistry |
| Name | Sodium diatrizoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.48 Ų | RDKit |
| LogP | 4.033600000000002 | RDKit |
| 4.0336 | RDKit | |
| Molar Refractivity | 108.10190000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 636.759420048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 636.91 g/mol. Edit any field — others recompute live.
