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Molecule
Gadolinate(1-), [1,4,7,10-Tetraazacyclododecane-1,4,7,10-Tetraacetato(4-)-Κn1,Κn4,Κn7,Κn10,Κo1,Κo4,Κo7,Κo10]-, Hydrogen (1:1)
CAS: 72573-82-1 · C16H25GdN4O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72573-82-1
- Molecular Formula
- C16H25GdN4O8
- Molecular Mass
- 558.65 g/mol
Identifiers
CAS Registry Number
72573-82-1
SMILES
O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
InChI Key
GFSTXYOTEVLASN-UHFFFAOYSA-K
InChI
InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
Names and Synonyms
- Gadolinate(1-), [1,4,7,10-Tetraazacyclododecane-1,4,7,10-Tetraacetato(4-)-Κn1,Κn4,Κn7,Κn10,Κo1,Κo4,Κo7,Κo10]-, Hydrogen (1:1) Synonym
- Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen (1:1) Synonym
- Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-, hydrogen Synonym
- Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen Synonym
- 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex Synonym
- 1,4,7,10-Tetraazacyclododecane, gadolinate(1-) deriv. Synonym
- Gadoteric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.65 g/mol | CAS Common Chemistry |
| 558.6460000000002 g/mol | RDKit | |
| 559.09134266 g/mol | RDKit | |
| 564.694 g/mol | chempirical lib | |
| Canonical SMILES | [H+].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(CC(=O)[O-]3)CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFSTXYOTEVLASN-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen (1:1) | CAS Common Chemistry |
| 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 | 170.64999999999998 Ų | RDKit |
| 170.65 Ų | RDKit | |
| LogP | -6.457700000000005 | RDKit |
| -6.4577 | RDKit | |
| Molar Refractivity | 88.41680000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 558.646 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 558.65 g/mol. Edit any field — others recompute live.
