PDI-bis(Hex-Me2N-EtOH).2Br | SBID = 2359 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 115.22
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 7.77
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: C44H54Br2N4O6
M / g/mol: 894.73076
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: PDI-bis(Hex-Me2N-EtOH).2Br
  • Preferred Abbreviation: PDI-bis(Hex-Me2N-EtOH).2Br
  • IUPAC Name:
  • CAS:
  • CID: -986
  • InChiKey: OYRKTNMRILSTFV-UHFFFAOYSA-L
  • InChi: InChI=1S/C44H54N4O6.2BrH/c1-47(2,25-27-49)23-11-7-5-9-21-45-41(51)33-17-13-29-31-15-19-35-40-36(20-16-32(38(31)40)30-14-18-34(42(45)52)39(33)37(29)30)44(54)46(43(35)53)22-10-6-8-12-24-48(3,4)26-28-50;;/h13-20,49-50H,5-12,21-28H2,1-4H3;2*1H/q+2;;/p-2
  • CanoSmiles: OCC[N+](CCCCCCN1C(=O)c2ccc3c4c2c(C1=O)ccc4c1c2c3ccc3c2c(cc1)C(=O)N(C3=O)CCCCCC[N+](CCO)(C)C)(C)C.[Br-].[Br-]
  • IsoSmiles: C[N+](CCCCCCN1C(C2=C3C(C1=O)=CC=C4C3=C(C5=C6C4=CC=C7C6=C(C(N(CCCCCC[N+](C)(CCO)C)C7=O)=O)C=C5)C=C2)=O)(CCO)C.[Br-].[Br-]