N-methyl-N0-adamantane carbomethyl-4,40-bipyridinium | SBID = 2016 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
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: 1.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C23H28N2O++
M / g/mol: 348.48122
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: N-methyl-N0-adamantane carbomethyl-4,40-bipyridinium
  • Preferred Abbreviation: Ad-Vio
  • IUPAC Name:
  • CAS:
  • CID: -866
  • InChiKey: KFRYDVQQKHEVSQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C23H28N2O/c1-24-6-2-20(3-7-24)21-4-8-25(9-5-21)16-22(26)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-9,17-19H,10-16H2,1H3/q+2
  • CanoSmiles: O=C(C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)C[n+]1ccc(cc1)c1cc[n+](cc1)C
  • IsoSmiles: C[N+](C=C1)=CC=C1C(C=C2)=CC=[N+]2CC(C3(C4)C[C@@H](C[C@@H]4C5)C[C@@H]5C3)=O