PDI-bis(Et-Me2N-EtOH).2Br | SBID = 2357 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 115.22
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 4.92
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H38Br2N4O6
M / g/mol: 782.51812
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: PDI-bis(Et-Me2N-EtOH).2Br
  • Preferred Abbreviation: PDI-bis(Et-Me2N-EtOH).2Br
  • IUPAC Name:
  • CAS:
  • CID: -984
  • InChiKey: WVOUBFJPZVITCN-UHFFFAOYSA-L
  • InChi: InChI=1S/C36H38N4O6.2BrH/c1-39(2,17-19-41)15-13-37-33(43)25-9-5-21-23-7-11-27-32-28(36(46)38(35(27)45)14-16-40(3,4)18-20-42)12-8-24(30(23)32)22-6-10-26(34(37)44)31(25)29(21)22;;/h5-12,41-42H,13-20H2,1-4H3;2*1H/q+2;;/p-2
  • CanoSmiles: OCC[N+](CCN1C(=O)c2ccc3c4c2c(C1=O)ccc4c1c2c3ccc3c2c(cc1)C(=O)N(C3=O)CC[N+](CCO)(C)C)(C)C.[Br-].[Br-]
  • IsoSmiles: C[N+](CCN1C(C2=C3C(C1=O)=CC=C4C3=C(C5=C6C4=CC=C7C6=C(C(N(CC[N+](C)(CCO)C)C7=O)=O)C=C5)C=C2)=O)(CCO)C.[Br-].[Br-]