1-(2-carboxyethyl)-3,5-dimethyl-Pyridinium | SBID = 1863 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 2.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C10H14NO2+
M / g/mol: 180.22366
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, charged
  • Name: 1-(2-carboxyethyl)-3,5-dimethyl-Pyridinium
  • Preferred Abbreviation: 1-(2-carboxyethyl)-3,5-dimethyl-Pyridinium
  • IUPAC Name: Pyridinium, 1-​(2-​carboxyethyl)​-​3,​5-​dimethyl-​
  • CAS: 1394292-93-3
  • CID: -781
  • InChiKey: XMTHDAOOBCZCFF-UHFFFAOYSA-O
  • InChi: InChI=1S/C10H13NO2/c1-8-5-9(2)7-11(6-8)4-3-10(12)13/h5-7H,3-4H2,1-2H3/p+1
  • CanoSmiles: OC(=O)CC[n+]1cc(C)cc(c1)C
  • IsoSmiles: CC1=CC(C)=C[N+](CCC(O)=O)=C1