Back to Search
Molecule
Gadobutrol
CAS: 138071-82-6 · C18H31GdN4O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138071-82-6
- Molecular Formula
- C18H31GdN4O9
- Molecular Mass
- 604.72 g/mol
Identifiers
CAS Registry Number
138071-82-6
SMILES
O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@@H](CO)[C@@H](O)CO)CCN(CC(=O)[O-])CC1.[Gd+3]
InChI Key
ZPDFIIGFYAHNSK-ZCTZICQLNA-K
InChI
InChI=1/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/s2
Names and Synonyms
- Gadobutrol Synonym
- Gadolinium, [rel-10-[(2R,3S)-2-(hydroxy-κO)-3-hydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-, (SA-8-1425362′5′)- Synonym
- Gadolinium, [10-[2-(hydroxy-κO)-3-hydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-, [SA-8-1425362′5′-(R*,S*)]- Synonym
- (SA-8-1425362′5′)-[rel-10-[(2R,3S)-2-(Hydroxy-κO)-3-hydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]gadolinium Synonym
- Gadobutrol Synonym
- Gadovist Synonym
- ZK 135079 Synonym
- Gadograf Synonym
- Protovist Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 604.72 g/mol | CAS Common Chemistry |
| 604.7150000000004 g/mol | RDKit | |
| 605.133207472 g/mol | RDKit | |
| 610.763 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Gd+3]234567[O-]C(=O)C[N]87CC[N]6(C1)CC[N]5(CC(=O)[O-]2)CC[N]4(CC8)C(CO)C([OH]3)CO | CAS Common Chemistry |
| InChI | InChI=1/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPDFIIGFYAHNSK-ZCTZICQLNA-K | CAS Common Chemistry |
| Name | Gadobutrol | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 194.04 Ų | RDKit |
| LogP | -7.828200000000015 | RDKit |
| -7.8282 | RDKit | |
| Molar Refractivity | 99.88040000000005 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 604.715 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.
External Resources
Convert
Quick conversion
MW = 604.72 g/mol. Edit any field — others recompute live.
