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1,4,7-Triazacyclononane
CAS: 4730-54-5 | C6H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4730-54-5
Molecular Formula:
C6H15N3
Molecular Weight:
129.20700000000002 g/mol
Names and Synonyms:
1,4,7-Triazacyclononane
1H-1,4,7-Triazonine, octahydro-
Octahydro-1H-1,4,7-triazonine
1,4,7-Triazacyclononane
NSC 681101
1,4,7-Triazonane
TACN
Identifiers:
SMILES:
C1CNCCNCCN1
InChI:
InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.20700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.12659748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.089999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.2311999999999985 | RDKit |
| molecular_mass | 129.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,4,7-Triazacyclononane None | Legacy Database |
| cas-canonical-smile | N1CCNCCNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ITWBWJFEJCHKSN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 62 °C None | Legacy Database |
| cas-name | 1,4,7-Triazacyclononane None | Legacy Database |
| wikipedia-name | 1,4,7-Triazacyclononane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.6091 | RDKit |
