4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane | SBID = 939 | Compound |
Structure
Molecular Properties
| Interactions: | 23 | ||
| PubChem TPSA/Å2: | 71.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -1.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 9.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 333.0 | ||
| Sum Formula: | C20H40N2O7 | ||
| M / g/mol: | 420.5 | ||
| Complexity: | 314.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: macrocycle, typical host
- Name: 4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane
- Preferred Abbreviation: [3.2.2]Cryptand
- IUPAC Name: 4,7,10,16,19,24,27-heptaoxa-1,13-diazabicyclo[11.8.8]nonacosane
- CAS: 31255-22-8
- CID: 193134
- InChiKey: ADQBTNIMGRINEQ-UHFFFAOYSA-N
- InChi: InChI=1S/C20H40N2O7/c1-7-23-13-14-25-9-3-22-4-10-26-16-15-24-8-2-21(1)5-11-27-17-19-29-20-18-28-12-6-22/h1-20H2
- CanoSmiles: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2
- IsoSmiles: C1COCCOCCN2CCOCCOCCN1CCOCCOCCOCC2
