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Iopamidol
CAS: 60166-93-0 | C17H22I3N3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60166-93-0
Molecular Formula:
C17H22I3N3O8
Molecular Mass:
777.09 g/mol
Names and Synonyms:
Iopamidol
1,3-Benzenedicarboxamide, N1,N3-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-
Isovue 300
1,3-Benzenedicarboxamide, N,N′-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[(2-hydroxy-1-oxopropyl)amino]-2,4,6-triiodo-, (S)-
1,3-Benzenedicarboxamide, N,N′-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-
N1,N3-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodo-1,3-benzenedicarboxamide
Iopamidol
B 15000
Solutrast 370
Solutrast
Niopam
Niopam 300
Iopamiro
Iopamidol 300
Isovue
Jopamiron 200
Iopamiron
Isovue 370
Iopamiron 370
Iopamiron 300
Iopamiro 370
Gastromiro
Oypalomin
Oypalomin 150
1-N,3-N-Bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 777.09 g/mol | CAS Common Chemistry |
| 777.0880000000001 g/mol | RDKit | |
| 776.8541086639999 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 |
| LogP | 0.7847999999999997 | RDKit |
| Molar Refractivity | 140.2484 | RDKit |
