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Molecule
Iomeprol
CAS: 78649-41-9 · C17H22I3N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78649-41-9
- Molecular Formula
- C17H22I3N3O8
- Molecular Mass
- 777.09 g/mol
Identifiers
CAS Registry Number
78649-41-9
SMILES
CN(C(=O)CO)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
NJKDOADNQSYQEV-UHFFFAOYSA-N
InChI
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
Names and Synonyms
- Iomeprol Common Name
- 1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)methylamino]-2,4,6-triiodo- Synonym
- 1,3-Benzenedicarboxamide, N,N′-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)methylamino]-2,4,6-triiodo- Synonym
- N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)methylamino]-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- Iomeprol Synonym
- Iomeron 350 Synonym
- Imeron Synonym
- Iomeron Synonym
- Imeron 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 777.09 g/mol | CAS Common Chemistry |
| 777.0880000000001 g/mol | RDKit | |
| 777.088 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(O)CO)C=1C(I)=C(C(=O)NCC(O)CO)C(I)=C(C1I)N(C(=O)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) | CAS Common Chemistry |
| InChI Key | InChIKey=NJKDOADNQSYQEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iomeprol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 186.64 Ų | RDKit |
| 186.41 Ų | chempirical lib | |
| LogP | -0.22890000000000005 | RDKit |
| -0.2289 | RDKit | |
| Molar Refractivity | 139.3396 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 776.8541086639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 777.09 g/mol. Edit any field — others recompute live.
