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Molecule
Iodixanol
CAS: 92339-11-2 · C35H44I6N6O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92339-11-2
- Molecular Formula
- C35H44I6N6O15
- Molecular Mass
- 1550.19 g/mol
Identifiers
CAS Registry Number
92339-11-2
SMILES
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
InChI Key
NBQNWMBBSKPBAY-UHFFFAOYSA-N
InChI
InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
Names and Synonyms
- Iodixanol Synonym
- 1,3-Benzenedicarboxamide, 5,5′-[(2-hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- Synonym
- 5,5′-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide Synonym
- 2-5410-3A Synonym
- Iodixanol Synonym
- Visipaque Synonym
- OptiPrep Synonym
- Visipaque 270 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1550.19 g/mol | CAS Common Chemistry |
| 1550.1880000000006 g/mol | RDKit | |
| 1550.188 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NCC(O)CO)C=1C(I)=C(C(=O)NCC(O)CO)C(I)=C(C1I)N(C(=O)C)CC(O)CN(C(=O)C)C=2C(I)=C(C(=O)NCC(O)CO)C(I)=C(C(=O)NCC(O)CO)C2I | CAS Common Chemistry |
| InChI | InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62) | CAS Common Chemistry |
| InChI Key | InChIKey=NBQNWMBBSKPBAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iodixanol | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 353.05000000000007 Ų | RDKit |
| 353.05 Ų | RDKit | |
| 352.59 Ų | chempirical lib | |
| LogP | 0.7123000000000008 | RDKit |
| 0.7123 | RDKit | |
| Molar Refractivity | 279.7484 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4857 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 1549.713302708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 1550.19 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
