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Gadodiamide
CAS: 131410-48-5 | C16H26GdN5O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131410-48-5
Molecular Formula:
C16H26GdN5O8
Molecular Mass:
573.66 g/mol
Names and Synonyms:
Gadodiamide
Gadolinium, [5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-
Gadolinium, [5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)]-
2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-, gadolinium complex
[5,8-Bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]gadolinium
S 041
Gadolinium-DTPA-BMA
Gd DTPA-BMA
Gadodiamide
DV 7572
Identifiers:
SMILES:
CN=C([O-])CN(CCN(CCN(CC(=O)O)CC([O-])=NC)CC(=O)[O-])CC(=O)O.[Gd+3]
InChI:
InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 573.66 g/mol | CAS Common Chemistry |
| 573.6610000000003 g/mol | RDKit | |
| 574.102241692 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Gd+3]234567O=C(NC)C[N]7(C1)CC[N]6(CC(=O)[O-]2)CC[N]5(CC(=O)[O-]3)CC(=O4)NC | CAS Common Chemistry |
| InChI | InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZHFFEYYPYZMNU-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Gadodiamide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.29 Ų | RDKit |
| LogP | -5.4113 | RDKit |
| Molar Refractivity | 96.31660000000007 | RDKit |
