2-nitrobenzylmethylethercholine | SBID = 1406 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C13H21N2O3+
M / g/mol: 253.31744
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, charged
  • Name: 2-nitrobenzylmethylethercholine
  • Preferred Abbreviation: 2-nitrobenzylmethylethercholine
  • IUPAC Name:
  • CAS:
  • CID: -518
  • InChiKey: IFTFRLXTQVDMFS-UHFFFAOYSA-N
  • InChi: InChI=1S/C13H21N2O3/c1-11(18-10-9-15(2,3)4)12-7-5-6-8-13(12)14(16)17/h5-8,11H,9-10H2,1-4H3/q+1
  • CanoSmiles: CC(c1ccccc1[N+](=O)[O-])OCC[N+](C)(C)C
  • IsoSmiles: C[N+](CCOC(C1=C([N+]([O-])=O)C=CC=C1)C)(C)C