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Molecule
Gadoteridol
CAS: 120066-54-8 · C17H29GdN4O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120066-54-8
- Molecular Formula
- C17H29GdN4O7
- Molecular Mass
- 558.6900000000003 g/mol
Identifiers
CAS Registry Number
120066-54-8
SMILES
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChI Key
DPNNNPAKRZOSMO-UHFFFAOYSA-K
InChI
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
Names and Synonyms
- Gadoteridol Common Name
- Gadolinium, [10-[2-(hydroxy-κO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]- Synonym
- Gadolinium, [10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-N1,N4,N7,N10,O1,O4,O7,O10]- Synonym
- 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-, gadolinium complex Synonym
- 1,4,7,10-Tetraazacyclododecane, gadolinium deriv. Synonym
- [10-[2-(Hydroxy-κO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]gadolinium Synonym
- SQ 32692 Synonym
- ProHance Synonym
- GD-HP-DO 3A Synonym
- Gadoteridol Synonym
- Gadolinium-HP-DO 3A Synonym
- (10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato)gadolinium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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)CC([OH]3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPNNNPAKRZOSMO-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Gadoteridol | CAS Common Chemistry |
| Molecular Mass | 558.6900000000003 g/mol | RDKit |
| 559.1277281680001 g/mol | RDKit | |
| 558.69 g/mol | RDKit | |
| 564.738 g/mol | chempirical lib | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.58 Ų | RDKit |
| LogP | -6.161500000000005 | RDKit |
| -6.1615 | RDKit | |
| Molar Refractivity | 92.46180000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 558.69 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 558.69 g/mol. Edit any field — others recompute live.
