1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-3-carboxylate) | SBID = 784 | 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: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C20H16N2O4
M / g/mol: 348.35204
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest, charged
  • Name: 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-3-carboxylate)
  • Preferred Abbreviation: 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-3-carboxylate)
  • IUPAC Name:
  • CAS:
  • CID: -227
  • InChiKey: DVDWDFLGEGWZFP-UHFFFAOYSA-N
  • InChi: InChI=1S/C20H16N2O4/c23-19(24)17-3-1-9-21(13-17)11-15-5-7-16(8-6-15)12-22-10-2-4-18(14-22)20(25)26/h1-10,13-14H,11-12H2
  • CanoSmiles: [O-]C(=O)c1ccc[n+](c1)Cc1ccc(cc1)C[n+]1cccc(c1)C(=O)[O-]
  • IsoSmiles: O=C(C1=C[N+](CC2=CC=C(C[N+]3=CC=CC(C([O-])=O)=C3)C=C2)=CC=C1)[O-]