bis(dimethylpyridinium)diarylethene (closed form) | SBID = 456 | Compound | Custom Molecule

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: dye, typical guest, aromatic, charged, cation
  • 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