1-benzyl-1,4-diazabicyclo[2.2.2]octan-1-ium | SBID = 2647 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2: 3.24
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 1.36
Charge: 1.0
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: C13H19N2+
M / g/mol: 203.30336
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: 1-benzyl-1,4-diazabicyclo[2.2.2]octan-1-ium
  • Preferred Abbreviation: 1-benzyl-1,4-diazabicyclo[2.2.2]octan-1-ium
  • IUPAC Name:
  • CAS:
  • CID: -1185
  • InChiKey: AQBXOJYDGCYPNQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C13H19N2/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15/h1-5H,6-12H2/q+1
  • CanoSmiles: c1ccc(cc1)C[N+]12CCN(CC1)CC2
  • IsoSmiles: C1(C[N+]23CCN(CC3)CC2)=CC=CC=C1