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Cyclam
CAS: 295-37-4 | C10H24N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
295-37-4
Molecular Formula:
C10H24N4
Molecular Mass:
200.33 g/mol
Names and Synonyms:
Cyclam
1,4,8,11-Tetraazacyclotetradecane
Cyclam
JM 1498
NSC 180811
Identifiers:
SMILES:
C1CNCCNCCCNCCNC1
InChI:
InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2
Key Properties
Melting Point
173 °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 | 200.33 g/mol | CAS Common Chemistry |
| 200.32999999999998 g/mol | RDKit | |
| 200.20009676799998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclam | CAS Common Chemistry |
| Canonical SMILES | N1CCNCCCNCCNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MDAXKAUIABOHTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | 1,4,8,11-Tetraazacyclotetradecane | CAS Common Chemistry |
| Cyclam | CAS Common Chemistry | |
| Heavy Atom Count | 14 | 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 | -0.8613999999999966 | RDKit |
| Molar Refractivity | 60.71280000000004 | RDKit |
