1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(hexane-6,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium) | SBID = 2558 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2: 33.98
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 11.6
Charge: 4.0
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: C54H58N4O2++++
M / g/mol: 795.063920000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: guest
  • Name: 1',1'''-(([1,1'-binaphthalene]-2,2'-diylbis(oxy))bis(hexane-6,1-diyl))bis(1-methyl-[4,4'-bipyridine]-1,1'-diium)
  • Preferred Abbreviation: 3-binaphthalene bipyridinium dye
  • IUPAC Name:
  • CAS:
  • CID: -1117
  • InChiKey: CIEQUPDZKLNIBA-UHFFFAOYSA-N
  • InChi: InChI=1S/C54H58N4O2/c1-55-33-23-43(24-34-55)45-27-37-57(38-28-45)31-11-3-5-13-41-59-51-21-19-47-15-7-9-17-49(47)53(51)54-50-18-10-8-16-48(50)20-22-52(54)60-42-14-6-4-12-32-58-39-29-46(30-40-58)44-25-35-56(2)36-26-44/h7-10,15-30,33-40H,3-6,11-14,31-32,41-42H2,1-2H3/q+4
  • CanoSmiles: C[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCOc1ccc2c(c1c1c(OCCCCCC[n+]3ccc(cc3)c3cc[n+](cc3)C)ccc3c1cccc3)cccc2
  • IsoSmiles: C[N+](C=C1)=CC=C1C2=CC=[N+](CCCCCCOC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC=C6)C6=CC=C5OCCCCCC[N+]7=CC=C(C8=CC=[N+](C)C=C8)C=C7)C=C2