2-Hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylmethyl)-5-bromobenzaldehyde oxime | SBID = 832 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 93.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.0 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 8.0 | ||
| Number of Stereogenic Bonds (E/Z): | 1.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 308.3 | ||
| Sum Formula: | C18H27BrN2O6 | ||
| M / g/mol: | 447.3 | ||
| Complexity: | 401.0 | ||
| Number of Conformers: | 11.0 |
Identifiers
- Tags: typical host, macrocycle
- Name: 2-Hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylmethyl)-5-bromobenzaldehyde oxime
- Preferred Abbreviation: 2-Hydroxy-3-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-ylmethyl)-5-bromobenzaldehyde oxime
- IUPAC Name: 4-bromo-2-[(Z)-hydroxyiminomethyl]-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenol
- CAS:
- CID: 136851781
- InChiKey: FFHAQMQIMHPBKL-MOSHPQCFSA-N
- InChi: InChI=1S/C18H27BrN2O6/c19-17-11-15(13-20-23)18(22)16(12-17)14-21-1-3-24-5-7-26-9-10-27-8-6-25-4-2-21/h11-13,22-23H,1-10,14H2/b20-13-
- CanoSmiles: C1COCCOCCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=NO)O
- IsoSmiles: C1COCCOCCOCCOCCN1CC2=C(C(=CC(=C2)Br)/C=N\O)O
