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Molecule
2.2.2-Cryptand
CAS: 23978-09-8 · C18H36N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23978-09-8
- Molecular Formula
- C18H36N2O6
- Molecular Mass
- 376.49 g/mol
Identifiers
CAS Registry Number
23978-09-8
SMILES
C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
InChI Key
AUFVJZSDSXXFOI-UHFFFAOYSA-N
InChI
InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2
Names and Synonyms
- 2.2.2-Cryptand Synonym
- 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane Synonym
- Cryptating agent 222 Synonym
- Kryptofix 222 Synonym
- Cryptand 222 Synonym
- Cryptate 222 Synonym
- 2,2,2-Cryptand Synonym
- 2,2,2-Crypt Synonym
- Cryptand C 222 Synonym
- Cryptofix 222 Synonym
- 2,2,2-Cryptate Synonym
- Crypt-2,2,2 Synonym
- Kryptand 222 Synonym
- NSC 264495 Synonym
- K 222 Synonym
- [2,2,2]Crypand Synonym
- Cryptand[2.2.2] Synonym
- WS-A 101 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.49 g/mol | CAS Common Chemistry |
| 376.49400000000026 g/mol | RDKit | |
| 376.494 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2.2.2-Cryptand | CAS Common Chemistry |
| Canonical SMILES | O1CCOCCN2CCOCCOCCN(CC1)CCOCCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUFVJZSDSXXFOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Cryptand | CAS Common Chemistry |
| 2.2.2-Cryptand | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.860000000000014 Ų | RDKit |
| 61.86 Ų | RDKit | |
| 61.4 Ų | chempirical lib | |
| LogP | -0.28279999999999506 | RDKit |
| -0.2828 | RDKit | |
| Molar Refractivity | 97.79400000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 376.25733687199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 376.49 g/mol. Edit any field — others recompute live.
