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Molecule
Iohexol
CAS: 66108-95-0 · C19H26I3N3O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66108-95-0
- Molecular Formula
- C19H26I3N3O9
- Molecular Mass
- 821.14 g/mol
Identifiers
CAS Registry Number
66108-95-0
SMILES
CC(=O)N(CC(O)CO)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
NTHXOOBQLCIOLC-UHFFFAOYSA-N
InChI
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
Names and Synonyms
- Iohexol Synonym
- 1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 5-[Acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- Iohexol Synonym
- Exypaque Synonym
- Nycodenz Synonym
- Omnipaque Synonym
- Omnipaque 240 Synonym
- Omnipaque 140 Synonym
- Omnipaque 350 Synonym
- Omnipaque 300 Synonym
- Omnipaque R Synonym
- Accudenz Synonym
- 5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N′-bis(2,3-dihydroxypropyl)isophthalamide. Synonym
- Histodenz Synonym
- Accupaque 300 Synonym
- Iopaque 240 Synonym
- Iopaque 300 Synonym
- Ioverin 350 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 821.14 g/mol | CAS Common Chemistry |
| 821.1410000000001 g/mol | RDKit | |
| 821.141 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)C)CC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) | CAS Common Chemistry |
| InChI Key | InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-180 °C | CAS Common Chemistry |
| Name | Iohexol | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 206.87 Ų | RDKit |
| 206.64 Ų | chempirical lib | |
| LogP | -0.4778999999999999 | RDKit |
| -0.4779 | RDKit | |
| Molar Refractivity | 149.96339999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 820.880323412 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
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 821.14 g/mol. Edit any field — others recompute live.
