3,3'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(methylene)]bis[n-(2-hydroxyphenyl)-2-hydroxy-5-bromobenzenemethanimine] | SBID = 830 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 149.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 5.0 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 12.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C40H46Br2N4O8 | ||
| M / g/mol: | 870.6 | ||
| Complexity: | 997.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: macrocycle, typical host
- Name: 3,3'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(methylene)]bis[n-(2-hydroxyphenyl)-2-hydroxy-5-bromobenzenemethanimine]
- Preferred Abbreviation: 3,3'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(methylene)]bis[n-(2-hydroxyphenyl)-2-hydroxy-5-bromobenzenemethanimine]
- IUPAC Name: 4-bromo-2-[[16-[[5-bromo-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-6-[(2-hydroxyphenyl)iminomethyl]phenol
- CAS:
- CID: 136851786
- InChiKey: DEXCQGHQWPKDSO-UHFFFAOYSA-N
- InChi: InChI=1S/C40H46Br2N4O8/c41-33-21-29(25-43-35-5-1-3-7-37(35)47)39(49)31(23-33)27-45-9-13-51-17-19-53-15-11-46(12-16-54-20-18-52-14-10-45)28-32-24-34(42)22-30(40(32)50)26-44-36-6-2-4-8-38(36)48/h1-8,21-26,47-50H,9-20,27-28H2
- CanoSmiles: C1COCCOCCN(CCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=NC3=CC=CC=C3O)O)CC4=C(C(=CC(=C4)Br)C=NC5=CC=CC=C5O)O
- IsoSmiles: C1COCCOCCN(CCOCCOCCN1CC2=C(C(=CC(=C2)Br)C=NC3=CC=CC=C3O)O)CC4=C(C(=CC(=C4)Br)C=NC5=CC=CC=C5O)O
