1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyridine]-1,1'-diium | SBID = 352 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 2.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C28H26N2O4 2+ | ||
| M / g/mol: | 454.52 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest, charged
- Name: 1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyridine]-1,1'-diium
- Preferred Abbreviation: 1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyridine]-1,1'-diium
- IUPAC Name: 1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyridine]-1,1'-diium
- CAS:
- CID: -68
- InChiKey: LDAIZIQTIUTYFZ-UHFFFAOYSA-N
- InChi: InChI=1S/C28H26N2O4/c1-3-33-27(31)23-5-9-25(10-6-23)29-17-13-21(14-18-29)22-15-19-30(20-16-22)26-11-7-24(8-12-26)28(32)34-4-2/h5-20H,3-4H2,1-2H3/q+2
- CanoSmiles: O=C(C1=CC=C([N+]2=CC=C(C3=CC=[N+](C4=CC=C(C(OCC)=O)C=C4)C=C3)C=C2)C=C1)OCC
- IsoSmiles: O=C(C[5]=CC=C(N[6:+]=CC=C(C[13]=CC=N[+](C[19]=CC=C(C(OCC)=O)C=C@19)C=C@13)C=C@7)C=C@6)OCC
