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Molecule
Benzoic Acid, 3,5-Bis(Acetylamino)-2,4,6-Triiodo-, Hydrate (1:2)
CAS: 50978-11-5 · C11H13I3N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50978-11-5
- Molecular Formula
- C11H13I3N2O6
- Molecular Mass
- 649.95 g/mol
Identifiers
CAS Registry Number
50978-11-5
SMILES
CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I.O.O
InChI Key
JHQKUXXJPHSPOL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9I3N2O4.2H2O/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);2*1H2
Names and Synonyms
- Benzoic Acid, 3,5-Bis(Acetylamino)-2,4,6-Triiodo-, Hydrate (1:2) Synonym
- Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, hydrate (1:2) Synonym
- Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, dihydrate Synonym
- Diatrizoic acid dihydrate Synonym
- Amidotrizoic acid dihydrate Synonym
- 3,5-Diacetamido-2,4,6-triiodobenzoic acid dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 649.95 g/mol | CAS Common Chemistry |
| 649.9450000000002 g/mol | RDKit | |
| 649.945 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(I)=C(NC(=O)C)C(I)=C(NC(=O)C)C1I.O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9I3N2O4.2H2O/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);2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHQKUXXJPHSPOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, hydrate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 165.48000000000002 Ų | RDKit |
| 165.48 Ų | RDKit | |
| LogP | 2.7650000000000015 | RDKit |
| 2.765 | RDKit | |
| Molar Refractivity | 109.57550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 649.7907801360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 649.95 g/mol. Edit any field — others recompute live.
