rose bengal | SBID = 1472 | 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: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C20H2Cl4I4Na2O5
M / g/mol: 1017.6363
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: rose bengal
  • Preferred Abbreviation: RB
  • IUPAC Name:
  • CAS:
  • CID: -557
  • InChiKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L
  • InChi: InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
  • CanoSmiles: Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2-c(oc3c1cc(I)c(c3I)[O-])c(c(=O)c(c2)I)I.[Na+].[Na+]
  • IsoSmiles: IC1=C(C(C(C(C(C([O-])=O)=C2Cl)=C(C(Cl)=C2Cl)Cl)=C3C=C4I)=CC(I)=C1[O-])OC3=C(C4=O)I.[Na+].[Na+]