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Molecule
Iopromide
CAS: 73334-07-3 · C18H24I3N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73334-07-3
- Molecular Formula
- C18H24I3N3O8
- Molecular Mass
- 791.12 g/mol
Identifiers
CAS Registry Number
73334-07-3
SMILES
COCC(O)=Nc1c(I)c(C(=O)N(C)CC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
DGAIEPBNLOQYER-UHFFFAOYSA-N
InChI
InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
Names and Synonyms
- Iopromide Synonym
- 1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl- Synonym
- 1,3-Benzenedicarboxamide, N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methyl- Synonym
- N1,N3-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl-1,3-benzenedicarboxamide Synonym
- Iopromide Synonym
- SHL 414C Synonym
- Ultravist Synonym
- Ultravist 370 Synonym
- Ultravist 300 Synonym
- ZK 35760 Synonym
- Iopromidum Synonym
- 1-N,3-N-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 791.12 g/mol | CAS Common Chemistry |
| 791.1150000000001 g/mol | RDKit | |
| 791.115 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(O)CO)C1=C(I)C(NC(=O)COC)=C(I)C(C(=O)N(C)CC(O)CO)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) | CAS Common Chemistry |
| InChI Key | InChIKey=DGAIEPBNLOQYER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iopromide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 175.64 Ų | RDKit |
| 175.41 Ų | chempirical lib | |
| LogP | 0.8178000000000001 | RDKit |
| 0.8178 | RDKit | |
| Molar Refractivity | 143.3713 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 790.8697587279999 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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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 = 791.12 g/mol. Edit any field — others recompute live.
