4-carboxy-1-methylpyridin-1-ium | SBID = 2417 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 41.18
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 1.59
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: C7H8NO2+
M / g/mol: 138.14392
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: 4-carboxy-1-methylpyridin-1-ium
  • Preferred Abbreviation: Methyl carboxy pyridinium cation
  • IUPAC Name:
  • CAS:
  • CID: -1018
  • InChiKey: QITIEADGFBVLCV-UHFFFAOYSA-O
  • InChi: InChI=1S/C7H7NO2/c1-8-4-2-6(3-5-8)7(9)10/h2-5H,1H3/p+1
  • CanoSmiles: OC(=O)c1cc[n+](cc1)C
  • IsoSmiles: C[N+]1=CC=C(C(O)=O)C=C1