bis(dimethylpyridinium)diarylethene (open form) | SBID = 455 | Compound | Custom Molecule

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