1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate) | SBID = 786 | 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-4-carboxylate)
  • Preferred Abbreviation: 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate)
  • IUPAC Name:
  • CAS:
  • CID: -229
  • InChiKey: MFSHCRATZVTWLY-UHFFFAOYSA-N
  • InChi: InChI=1S/C20H16N2O4/c23-19(24)17-5-9-21(10-6-17)13-15-1-2-16(4-3-15)14-22-11-7-18(8-12-22)20(25)26/h1-12H,13-14H2
  • CanoSmiles: [O-]C(=O)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)C(=O)[O-]
  • IsoSmiles: O=C(C1=CC=[N+](CC2=CC=C(C[N+]3=CC=C(C([O-])=O)C=C3)C=C2)C=C1)[O-]