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Molecule
1,4,7-Triazacyclononane
CAS: 4730-54-5 · C6H15N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4730-54-5
- Molecular Formula
- C6H15N3
- Molecular Mass
- 129.21 g/mol
Identifiers
CAS Registry Number
4730-54-5
SMILES
C1CNCCNCCN1
InChI Key
ITWBWJFEJCHKSN-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
Names and Synonyms
- 1,4,7-Triazacyclononane Synonym
- 1H-1,4,7-Triazonine, octahydro- Synonym
- Octahydro-1H-1,4,7-triazonine Synonym
- 1,4,7-Triazacyclononane Synonym
- NSC 681101 Synonym
- 1,4,7-Triazonane Synonym
- TACN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.21 g/mol | CAS Common Chemistry |
| 129.20700000000002 g/mol | RDKit | |
| 129.207 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4,7-Triazacyclononane | CAS Common Chemistry |
| Canonical SMILES | N1CCNCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITWBWJFEJCHKSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 1,4,7-Triazacyclononane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.089999999999996 Ų | RDKit |
| 36.09 Ų | RDKit | |
| LogP | -1.2311999999999985 | RDKit |
| -1.2312 | RDKit | |
| Molar Refractivity | 38.6091 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.12659748 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
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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 = 129.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15N3.
