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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
Names and Synonyms:
Cyclen
1,4,7,10-Tetraazacyclododecane
Cyclen
Tetraaza-12-crown-4
NSC 629374
1,4,7,10-Tetrazacyclododecane
Identifiers:
SMILES:
C1CNCCNCCNCCN1
InChI:
InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
Key Properties
Melting Point
110-113 °C
CAS Common Chemistry
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 | 172.28 g/mol | CAS Common Chemistry |
| 172.276 g/mol | RDKit | |
| 172.16879663999998 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 |
| Cyclen | 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 |
| Molar Refractivity | 51.47880000000002 | RDKit |
