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Molecule
Iopamidol
CAS: 60166-93-0 · C17H22I3N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60166-93-0
- Molecular Formula
- C17H22I3N3O8
- Molecular Mass
- 777.09 g/mol
Identifiers
CAS Registry Number
60166-93-0
SMILES
C[C@H](O)C(O)=Nc1c(I)c(C(O)=NC(CO)CO)c(I)c(C(O)=NC(CO)CO)c1I
InChI Key
XQZXYNRDCRIARQ-LURJTMIESA-N
InChI
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
Names and Synonyms
- Iopamidol Synonym
- 1,3-Benzenedicarboxamide, N1,N3-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo- Synonym
- Isovue 300 Synonym
- 1,3-Benzenedicarboxamide, N,N′-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[(2-hydroxy-1-oxopropyl)amino]-2,4,6-triiodo-, (S)- Synonym
- 1,3-Benzenedicarboxamide, N,N′-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo- Synonym
- N1,N3-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- Iopamidol Synonym
- B 15000 Synonym
- Solutrast 370 Synonym
- Solutrast Synonym
- Niopam Synonym
- Niopam 300 Synonym
- Iopamiro Synonym
- Iopamidol 300 Synonym
- Isovue Synonym
- Jopamiron 200 Synonym
- Iopamiron Synonym
- Isovue 370 Synonym
- Iopamiron 370 Synonym
- Iopamiron 300 Synonym
- Iopamiro 370 Synonym
- Gastromiro Synonym
- Oypalomin Synonym
- Oypalomin 150 Synonym
- 1-N,3-N-Bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide 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(NC(CO)CO)C1=C(I)C(NC(=O)C(O)C)=C(I)C(C(=O)NC(CO)CO)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQZXYNRDCRIARQ-LURJTMIESA-N | CAS Common Chemistry |
| Name | Iopamidol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 198.91999999999996 Ų | RDKit |
| 198.92 Ų | RDKit | |
| LogP | 0.7847999999999997 | RDKit |
| 0.7848 | RDKit | |
| Molar Refractivity | 140.2484 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
9
8
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5
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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 |
|---|
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.
