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Molecule
1,4,7,10-Tetraazacyclododecane, Hydrochloride (1:4)
CAS: 10045-25-7 · C8H24Cl4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10045-25-7
- Molecular Formula
- C8H24Cl4N4
- Molecular Mass
- 318.12 g/mol
Identifiers
CAS Registry Number
10045-25-7
SMILES
C1CNCCNCCNCCN1.Cl.Cl.Cl.Cl
InChI Key
SBWLCGZEBQGYRP-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N4.4ClH/c1-2-10-5-6-12-8-7-11-4-3-9-1;;;;/h9-12H,1-8H2;4*1H
Names and Synonyms
- 1,4,7,10-Tetraazacyclododecane, Hydrochloride (1:4) Systematic Name
- 1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4) Synonym
- 1,4,7,10-Tetraazacyclododecane, tetrahydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.12 g/mol | CAS Common Chemistry |
| 318.12000000000006 g/mol | RDKit | |
| 318.108 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1CCNCCNCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N4.4ClH/c1-2-10-5-6-12-8-7-11-4-3-9-1;;;;/h9-12H,1-8H2;4*1H | CAS Common Chemistry |
| InChI Key | InChIKey=SBWLCGZEBQGYRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 0.045599999999999086 | RDKit |
| 0.0456 | RDKit | |
| Molar Refractivity | 80.47080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 316.07550748799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 318.12 g/mol. Edit any field — others recompute live.
