bis(dimethylpyridinium)diarylethene (closed form) | SBID = 456 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 9 | ||
| 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 (closed form)
- Preferred Abbreviation: bis(dimethylpyridinium)diarylethene (closed form)
- IUPAC Name: 4,4'-((9aR,9bR)-9a,9b-dimethyl-5,6,9a,9b-tetrahydro-4H-indeno[5,4-b:6,7-b']dithiophene-2,8-diyl)bis(1-methylpyridin-1-ium)
- CAS:
- CID: -95
- InChiKey: MAUVPSWQUAAKMK-KAYWLYCHSA-N
- InChi: InChI=1S/C27H28N2S2/c1-26-22(16-24(30-26)18-8-12-28(3)13-9-18)20-6-5-7-21(20)23-17-25(31-27(23,26)2)19-10-14-29(4)15-11-19/h8-17H,5-7H2,1-4H3/q+2/t26-,27-/m1/s1
- CanoSmiles: C[C@@]12C(C=C(C3=CC=[N+](C)C=C3)S2)=C4C(CCC4)=C5[C@@]1(C)SC(C6=CC=[N+](C)C=C6)=C5
- IsoSmiles: C[C@@]12C(C=C(C3=CC=[N+](C)C=C3)S2)=C4C(CCC4)=C5[C@@]1(C)SC(C6=CC=[N+](C)C=C6)=C5
