1,1'-Bis(5-carboxypentyl)-4,4'-bipyridinium | SBID = 1833 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C22H30Br2N2O4
M / g/mol: 546.2926
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest, dye, charged
  • Name: 1,1'-Bis(5-carboxypentyl)-4,4'-bipyridinium
  • Preferred Abbreviation: ​Bis(5-​carboxypenty) Viologen
  • IUPAC Name:
  • CAS: 195205-23-3
  • CID: -755
  • InChiKey: SIFUHEKUSXUXOI-UHFFFAOYSA-N
  • InChi: InChI=1S/C22H28N2O4.2BrH/c25-21(26)7-3-1-5-13-23-15-9-19(10-16-23)20-11-17-24(18-12-20)14-6-2-4-8-22(27)28;;/h9-12,15-18H,1-8,13-14H2;2*1H
  • CanoSmiles: OC(=O)CCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCC(=O)O.[Br-].[Br-]
  • IsoSmiles: O=C(CCCCC[N+](C=C1)=CC=C1C2=CC=[N+](CCCCCC(O)=O)C=C2)O.[Br-].[Br-]