16-(2-hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane | SBID = 834 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 86.7 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 8.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 332.6 | ||
| Sum Formula: | C20H30BrNO7 | ||
| M / g/mol: | 476.4 | ||
| Complexity: | 414.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: macrocycle, typical host
- Name: 16-(2-hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
- Preferred Abbreviation: 16-(2-Hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
- IUPAC Name: 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
- CAS:
- CID: 100998969
- InChiKey: BKAQYPAUMXLUOH-UHFFFAOYSA-N
- InChi: InChI=1S/C20H30BrNO7/c21-19-13-17(20(24)18(14-19)16-23)15-22-1-3-25-5-7-27-9-11-29-12-10-28-8-6-26-4-2-22/h13-14,16,24H,1-12,15H2
- CanoSmiles: C1COCCOCCOCCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=O)O
- IsoSmiles: C1COCCOCCOCCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=O)O
