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Molecule
1,4,10-Trioxa-7,13-Diazacyclopentadecane
CAS: 31249-95-3 · C10H22N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31249-95-3
- Molecular Formula
- C10H22N2O3
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
31249-95-3
SMILES
C1COCCNCCOCCOCCN1
InChI Key
STHIZMRUXPMSCW-UHFFFAOYSA-N
InChI
InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2
Names and Synonyms
- 1,4,10-Trioxa-7,13-Diazacyclopentadecane Synonym
- 1,4,10-Trioxa-7,13-diazacyclopentadecane Synonym
- Kryptofix 21 Synonym
- 4,7,13-Trioxa-1,10-diazacyclopentadecane Synonym
- 1,7-Diaza-4,10,13-trioxacyclopentadecane Synonym
- 1,7-Diaza-15-crown-5 Synonym
- Diaza crown ether 21 Synonym
- Cryptand 21 Synonym
- 4,10-Diaza-15-crown-5 Synonym
- 7,13-Diaza-15-crown-5 Synonym
- NSC 339327 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29699999999997 g/mol | RDKit | |
| 218.297 g/mol | RDKit | |
| Canonical SMILES | O1CCOCCNCCOCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STHIZMRUXPMSCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,4,10-Trioxa-7,13-diazacyclopentadecane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.75 Ų | RDKit |
| LogP | -0.7709999999999984 | RDKit |
| -0.771 | RDKit | |
| Molar Refractivity | 58.19640000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 218.163042564 g/mol | RDKit |
| Boiling Point | 80-85 °C @ 0.015 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 218.30 g/mol. Edit any field — others recompute live.
