1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium | SBID = 969 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 2.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C32H38N2O4++ | ||
| M / g/mol: | 514.65512 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest, dye, charged
- Name: 1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium
- Preferred Abbreviation: 1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium
- IUPAC Name:
- CAS:
- CID: -307
- InChiKey: HDQFCOCYZDPBTO-UHFFFAOYSA-N
- InChi: InChI=1S/C32H38N2O4/c1-5-35-29-17-25(18-30(21-29)36-6-2)23-33-13-9-27(10-14-33)28-11-15-34(16-12-28)24-26-19-31(37-7-3)22-32(20-26)38-8-4/h9-22H,5-8,23-24H2,1-4H3/q+2
- CanoSmiles: CCOc1cc(cc(c1)OCC)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cc(OCC)cc(c1)OCC
- IsoSmiles: CCOC1=CC(OCC)=CC(C[N+]2=CC=C(C3=CC=[N+](CC4=CC(OCC)=CC(OCC)=C4)C=C3)C=C2)=C1
