trans-Merocyanine | SBID = 1581 | Compound | Custom Molecule

Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C20H20N2O4
M / g/mol: 352.39
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye, aromatic, typical guest
  • Name: trans-Merocyanine
  • Preferred Abbreviation: trans-Merocyanine
  • IUPAC Name:
  • CAS:
  • CID: -633
  • InChiKey: GJBIYNNIWKRGPG-UHFFFAOYSA-N
  • InChi: InChI=1S/C20H20N2O4/c1-20(2)16-5-3-4-6-17(16)21(11-12-23)19(20)10-7-14-13-15(22(25)26)8-9-18(14)24/h3-10,13,23H,11-12H2,1-2H3
  • CanoSmiles: CC1(C)C(/C=C/C2=C([O-])C=CC([N+]([O-])=O)=C2)=[N+](CCO)C3=CC=CC=C31
  • IsoSmiles: CC1(C)C(/C=C/C2=C([O-])C=CC([N+]([O-])=O)=C2)=[N+](CCO)C3=CC=CC=C31