4,4'-(1,4-phenylene)bis(1-hexylpyridin-1-ium) | SBID = 2423 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 7.76
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 7.83
Charge: 2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C28H38N2++
M / g/mol: 402.61472
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: 4,4'-(1,4-phenylene)bis(1-hexylpyridin-1-ium)
  • Preferred Abbreviation: 4,4'-(1,4-phenylene)bis(1-hexylpyridin-1-ium)
  • IUPAC Name:
  • CAS:
  • CID: -1024
  • InChiKey: VXJQMUVCYYQABO-UHFFFAOYSA-N
  • InChi: InChI=1S/C28H38N2/c1-3-5-7-9-19-29-21-15-27(16-22-29)25-11-13-26(14-12-25)28-17-23-30(24-18-28)20-10-8-6-4-2/h11-18,21-24H,3-10,19-20H2,1-2H3/q+2
  • CanoSmiles: CCCCCC[n+]1ccc(cc1)c1ccc(cc1)c1cc[n+](cc1)CCCCCC
  • IsoSmiles: CCCCCC[N+](C=C1)=CC=C1C(C=C2)=CC=C2C3=CC=[N+](CCCCCC)C=C3