D13D2+ | SBID = 2497 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 6.48
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 4.72
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: C25H50N4++
M / g/mol: 406.6913
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: D13D2+
  • Preferred Abbreviation: 1,1'-(tridecane-1,13-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)
  • IUPAC Name:
  • CAS:
  • CID: -1089
  • InChiKey: YQQVTJIUKNXLCC-UHFFFAOYSA-N
  • InChi: InChI=1S/C25H50N4/c1(2-4-6-8-10-18-28-20-12-26(13-21-28)14-22-28)3-5-7-9-11-19-29-23-15-27(16-24-29)17-25-29/h1-25H2/q+2
  • CanoSmiles: C(CCCCCC[N+]12CCN(CC1)CC2)CCCCCC[N+]12CCN(CC1)CC2
  • IsoSmiles: N12CC[N+](CC2)(CCCCCCCCCCCCC[N+]34CCN(CC4)CC3)CC1