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Molecule
Cyclen
CAS: 294-90-6 · C8H20N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 294-90-6
- Molecular Formula
- C8H20N4
- Molecular Mass
- 172.28 g/mol
Identifiers
CAS Registry Number
294-90-6
SMILES
C1CNCCNCCNCCN1
InChI Key
QBPPRVHXOZRESW-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
Names and Synonyms
- Cyclen Synonym
- 1,4,7,10-Tetraazacyclododecane Synonym
- Cyclen Synonym
- Tetraaza-12-crown-4 Synonym
- NSC 629374 Synonym
- 1,4,7,10-Tetrazacyclododecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.28 g/mol | CAS Common Chemistry |
| 172.276 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclen | CAS Common Chemistry |
| Canonical SMILES | N1CCNCCNCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QBPPRVHXOZRESW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-113 °C | CAS Common Chemistry |
| Name | 1,4,7,10-Tetraazacyclododecane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.12 Ų | RDKit |
| LogP | -1.6415999999999973 | RDKit |
| -1.6416 | RDKit | |
| Molar Refractivity | 51.47880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.16879663999998 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
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MW = 172.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20N4.
