4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane | SBID = 921 | Compound |
Structure
Molecular Properties
| Interactions: | 24 | ||
| PubChem TPSA/Å2: | 52.6 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 7.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 263.7 | ||
| Sum Formula: | C16H32N2O5 | ||
| M / g/mol: | 332.44 | ||
| Complexity: | 237.0 | ||
| Number of Conformers: | 3.0 |
Identifiers
- Tags: typical host, macrocycle
- Name: 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane
- Preferred Abbreviation: [2.2.1]Cryptand
- IUPAC Name: 4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane
- CAS: 31364-42-8
- CID: 123438
- InChiKey: HDLXPNDSLDLJHF-UHFFFAOYSA-N
- InChi: InChI=1S/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2
- CanoSmiles: C1COCCN2CCOCCOCCN1CCOCCOCC2
- IsoSmiles: C1COCCN2CCOCCOCCN1CCOCCOCC2
