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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
Names and Synonyms:
2.2.2-Cryptand
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
Cryptating agent 222
Kryptofix 222
Cryptand 222
Cryptate 222
2,2,2-Cryptand
2,2,2-Crypt
Cryptand C 222
Cryptofix 222
2,2,2-Cryptate
Crypt-2,2,2
Kryptand 222
NSC 264495
K 222
[2,2,2]Crypand
Cryptand[2.2.2]
WS-A 101
Identifiers:
SMILES:
C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.49 g/mol | CAS Common Chemistry |
| 376.49400000000026 g/mol | RDKit | |
| 376.25733687199994 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 |
| LogP | -0.28279999999999506 | RDKit |
| Molar Refractivity | 97.79400000000008 | RDKit |
