13-(2-hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane | SBID = 833 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 77.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.3 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| 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: | 298.6 | ||
| Sum Formula: | C18H26BrNO6 | ||
| M / g/mol: | 432.3 | ||
| Complexity: | 373.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: macrocycle, typical host
- Name: 13-(2-hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
- Preferred Abbreviation: 13-(2-Hydroxy-3-formyl-5-bromobenzyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
- IUPAC Name: 5-bromo-2-hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)benzaldehyde
- CAS:
- CID: 100998967
- InChiKey: FPYQBWLFFWVLOW-UHFFFAOYSA-N
- InChi: InChI=1S/C18H26BrNO6/c19-17-11-15(18(22)16(12-17)14-21)13-20-1-3-23-5-7-25-9-10-26-8-6-24-4-2-20/h11-12,14,22H,1-10,13H2
- CanoSmiles: C1COCCOCCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=O)O
- IsoSmiles: C1COCCOCCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=O)O
