Rhodamine B benzyl ester | SBID = 264 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H37N2O3+
M / g/mol: 533.69
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, charged
  • Name: Rhodamine B benzyl ester
  • Preferred Abbreviation: Rhodamine B benzyl ester
  • IUPAC Name: N-(9-(2-((benzyloxy)carbonyl)phenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium
  • CAS:
  • CID: -40
  • InChiKey: CTSOGRBYIPPESA-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H37N2O3/c1-5-36(6-2)26-18-20-30-32(22-26)40-33-23-27(37(7-3)8-4)19-21-31(33)34(30)28-16-12-13-17-29(28)35(38)39-24-25-14-10-9-11-15-25/h9-23H,5-8,24H2,1-4H3/q+1
  • CanoSmiles: O=C(OCC1=CC=CC=C1)C2=CC=CC=C2C(C3=CC=C(N(CC)CC)C=C3O4)=C(C=C/5)C4=CC5=[N+](CC)\CC
  • IsoSmiles: CC/[N+](CC)=C1C=CC2=C(C3=CC=CC=C3C(OCC4=CC=CC=C4)=O)C5=C(C=C(N(CC)CC)C=C5)OC2=C\1