1-(3,5-dimethylbenzyl)-1'-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-[4,4'-bipyridine]-1,1'-diium | SBID = 974 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C26H34N2O3++
M / g/mol: 422.55976
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, charged
  • Name: 1-(3,5-dimethylbenzyl)-1'-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-[4,4'-bipyridine]-1,1'-diium
  • Preferred Abbreviation: N-TEG-N'-(3,5-dimethylbenzyl)-4,4'-bipyridinium
  • IUPAC Name: 1-(3,5-dimethylbenzyl)-1'-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-[4,4'-bipyridine]-1,1'-diium
  • CAS:
  • CID: -312
  • InChiKey: LFEMTXASMVQJEO-UHFFFAOYSA-N
  • InChi: InChI=1S/C26H34N2O3/c1-22-18-23(2)20-24(19-22)21-28-10-6-26(7-11-28)25-4-8-27(9-5-25)12-13-30-16-17-31-15-14-29-3/h4-11,18-20H,12-17,21H2,1-3H3/q+2
  • CanoSmiles: COCCOCCOCC[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cc(C)cc(c1)C
  • IsoSmiles: COCCOCCOCC[N+]1=CC=C(C2=CC=[N+](CC3=CC(C)=CC(C)=C3)C=C2)C=C1