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Molecule
Diaza-18-Crown-6
CAS: 23978-55-4 · C12H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23978-55-4
- Molecular Formula
- C12H26N2O4
- Molecular Mass
- 262.35 g/mol
Identifiers
CAS Registry Number
23978-55-4
SMILES
C1COCCOCCNCCOCCOCCN1
InChI Key
NLMDJJTUQPXZFG-UHFFFAOYSA-N
InChI
InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
Names and Synonyms
- Diaza-18-Crown-6 Synonym
- 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane Synonym
- 1,7,10,16-Tetraoxa-4,13-diazacyclooctadecane Synonym
- Kryptofix[2.2] Synonym
- Kryptand[2.2] Synonym
- Kryptofix 22 Synonym
- Cryptand 22 Synonym
- 1,10-Diaza-4,7,13,16-tetraoxa-18-crown-6 Synonym
- 1,10-Diaza-18-crown-6 Synonym
- 1,10-Diaza-4,7,13,16-tetraoxacyclooctadecane Synonym
- 4,13-Diaza-18-crown-6 Synonym
- 7,16-Diaza-1,4,10,13-tetraoxacyclooctadecane Synonym
- 2,2′-Kryptofix Synonym
- Diaza crown ether 22 Synonym
- Crytand[2,2] Synonym
- 7,16-Diaza-18-crown-6 Synonym
- 1,10-Diaza-18-crown ether Synonym
- Cryptand(2.2) Synonym
- Diaza-18-crown-6 Synonym
- NSC 339325 Synonym
- 4,7,13,16-Tetraoxa-1,10-diazacyclooctadecane Synonym
- 4,13-Diaza-18-crown-6-ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.35 g/mol | CAS Common Chemistry |
| 262.3499999999999 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.11 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O1CCOCCNCCOCCOCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLMDJJTUQPXZFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-144 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Diaza-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.980000000000004 Ų | RDKit |
| 60.98 Ų | RDKit | |
| LogP | -0.7543999999999971 | RDKit |
| -0.7544 | RDKit | |
| Molar Refractivity | 69.01540000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 262.189257312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 262.35 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
