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Dota (Chelator)
CAS: 60239-18-1 | C16H28N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60239-18-1
Molecular Formula:
C16H28N4O8
Molecular Mass:
404.42 g/mol
Names and Synonyms:
Dota (Chelator)
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid
1,4,7,10-Tetraazacyclododecane-N,N′,N′′,N′′′-tetraacetic acid
DOTA
NSC 681107
Tetraxetan
1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane
1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid
2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Identifiers:
SMILES:
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChI:
InChI=1S/C16H28N4O8/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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.42 g/mol | CAS Common Chemistry |
| 404.42000000000024 g/mol | RDKit | |
| 404.19071385599995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DOTA_(chelator) | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N4O8/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) | CAS Common Chemistry |
| InChI Key | InChIKey=WDLRUFUQRNWCPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DOTA | CAS Common Chemistry |
| DOTA (chelator) | CAS Common Chemistry | |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.15999999999997 Ų | RDKit |
| LogP | -2.4535999999999927 | RDKit |
| Molar Refractivity | 96.30320000000006 | RDKit |
