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Molecule
Metrizamide
CAS: 31112-62-6 · C18H22I3N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31112-62-6
- Molecular Formula
- C18H22I3N3O8
- Molecular Mass
- 789.10 g/mol
Identifiers
CAS Registry Number
31112-62-6
SMILES
CC(=O)N(C)c1c(I)c(N=C(C)O)c(I)c(C(O)=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I
InChI Key
DTZMSDADRKLCQE-RFMXWLSYSA-N
InChI
InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1
Names and Synonyms
- Metrizamide Synonym
- D-Glucose, 2-[[3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl]amino]-2-deoxy- Synonym
- D-Glucose, 2-[3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzamido]-2-deoxy- Synonym
- 2-[[3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoyl]amino]-2-deoxy-D-glucose Synonym
- Metrizamide Synonym
- Amipaque Synonym
- Telebrix 300 Synonym
- 2-[3-Acetamido-5-(N-methylacetamido)-2,4,6-triiodobenzamido]-2-deoxy-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 789.10 g/mol | CAS Common Chemistry |
| 789.0990000000003 g/mol | RDKit | |
| 789.099 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C1=C(I)C(NC(=O)C)=C(I)C(=C1I)N(C(=O)C)C)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DTZMSDADRKLCQE-RFMXWLSYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C (decomp) | CAS Common Chemistry |
| Name | Metrizamide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 183.48 Ų | RDKit |
| 183.25 Ų | chempirical lib | |
| LogP | 1.0381 | RDKit |
| Molar Refractivity | 143.19879999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 788.8541086640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 789.10 g/mol. Edit any field — others recompute live.
