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Molecule
Ioversol
CAS: 87771-40-2 · C18H24I3N3O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87771-40-2
- Molecular Formula
- C18H24I3N3O9
- Molecular Mass
- 807.11 g/mol
Identifiers
CAS Registry Number
87771-40-2
SMILES
O=C(CO)N(CCO)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
AMDBBAQNWSUWGN-UHFFFAOYSA-N
InChI
InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
Names and Synonyms
- Ioversol Common Name
- 1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- Synonym
- 1,3-Benzenedicarboxamide, N,N′-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- Synonym
- N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- Ioversol Synonym
- MP 328 Synonym
- Optiray 320 Synonym
- Optiray Synonym
- P 530 Synonym
- P 530 (contrast agent) Synonym
- 1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 807.11 g/mol | CAS Common Chemistry |
| 807.1140000000001 g/mol | RDKit | |
| 807.114 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)CO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33) | CAS Common Chemistry |
| InChI Key | InChIKey=AMDBBAQNWSUWGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ioversol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 206.86999999999995 Ų | RDKit |
| 206.87 Ų | RDKit | |
| 206.64 Ų | chempirical lib | |
| LogP | -0.8664000000000001 | RDKit |
| -0.8664 | RDKit | |
| Molar Refractivity | 145.36839999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 806.864673348 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
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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 = 807.11 g/mol. Edit any field — others recompute live.
