bis(dimethylpyridinium)diarylethene (open form) | SBID = 455 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 5 | ||
| 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: | C27H28N2S2++ | ||
| M / g/mol: | 444.65 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, cation, typical guest, dye, charged
- Name: bis(dimethylpyridinium)diarylethene (open form)
- Preferred Abbreviation: bis(dimethylpyridinium)diarylethene (open form)
- IUPAC Name: 4,4'-(cyclopent-1-ene-1,2-diylbis(5-methylthiophene-4,2-diyl))bis(1-methylpyridin-1-ium)
- CAS:
- CID: -94
- InChiKey: NVCPHJCHPMKQKX-UHFFFAOYSA-N
- InChi: InChI=1S/C27H28N2S2/c1-18-24(16-26(30-18)20-8-12-28(3)13-9-20)22-6-5-7-23(22)25-17-27(31-19(25)2)21-10-14-29(4)15-11-21/h8-17H,5-7H2,1-4H3/q+2
- CanoSmiles: C[N+]1=CC=C(C2=CC(C3=C(C4=C(C)SC(C(C=C5)=CC=[N+]5C)=C4)CCC3)=C(C)S2)C=C1
- IsoSmiles: C[N+]1=CC=C(C2=CC(C3=C(C4=C(C)SC(C(C=C5)=CC=[N+]5C)=C4)CCC3)=C(C)S2)C=C1
