PDI-bis(Bu-Me2N-EtOH).2Br | SBID = 2358 | 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): 6.34
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: C40H46Br2N4O6
M / g/mol: 838.62444
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: PDI-bis(Bu-Me2N-EtOH).2Br
  • Preferred Abbreviation: PDI-bis(Bu-Me2N-EtOH).2Br
  • IUPAC Name:
  • CAS:
  • CID: -985
  • InChiKey: KNEZENUHQTXVRP-UHFFFAOYSA-L
  • InChi: InChI=1S/C40H46N4O6.2BrH/c1-43(2,21-23-45)19-7-5-17-41-37(47)29-13-9-25-27-11-15-31-36-32(40(50)42(39(31)49)18-6-8-20-44(3,4)22-24-46)16-12-28(34(27)36)26-10-14-30(38(41)48)35(29)33(25)26;;/h9-16,45-46H,5-8,17-24H2,1-4H3;2*1H/q+2;;/p-2
  • CanoSmiles: OCC[N+](CCCCN1C(=O)c2ccc3c4c2c(C1=O)ccc4c1c2c3ccc3c2c(cc1)C(=O)N(C3=O)CCCC[N+](CCO)(C)C)(C)C.[Br-].[Br-]
  • IsoSmiles: C[N+](CCCCN1C(C2=C3C(C1=O)=CC=C4C3=C(C5=C6C4=CC=C7C6=C(C(N(CCCC[N+](C)(CCO)C)C7=O)=O)C=C5)C=C2)=O)(CCO)C.[Br-].[Br-]