1,1'-bis(5-carboxypentyl)-[4,4'-bipyridine]-1,1'-diium | SBID = 993 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 20
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
Number of H-Bond Donors: 2.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C22H30N2O4++
M / g/mol: 386.4846
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest, cation, dye, charged
  • Name: 1,1'-bis(5-carboxypentyl)-[4,4'-bipyridine]-1,1'-diium
  • Preferred Abbreviation: Bis(5-carboxypentyl)-N,N'-bipyridiniium
  • IUPAC Name:
  • CAS:
  • CID: -322
  • InChiKey: LMXYZHKVJOVAPU-UHFFFAOYSA-P
  • InChi: InChI=1S/C22H28N2O4/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/p+2
  • CanoSmiles: OC(=O)CCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCC(=O)O
  • IsoSmiles: O=C(CCCCC[N+]1=CC=C(C2=CC=[N+](CCCCCC(O)=O)C=C2)C=C1)O