N,N′-bis(propylenetrimethylammonium)-3,4,9,10-perylene bisimide  | SBID = 2042 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
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: C36H38N4O4++
M / g/mol: 590.71132
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: N,N′-bis(propylenetrimethylammonium)-3,4,9,10-perylene bisimide 
  • Preferred Abbreviation: BPTA-PBI
  • IUPAC Name:
  • CAS:
  • CID: -873
  • InChiKey: ACOXDNIKAQKCRB-UHFFFAOYSA-N
  • InChi: InChI=1S/C36H38N4O4/c1-39(2,3)19-7-17-37-33(41)25-13-9-21-23-11-15-27-32-28(36(44)38(35(27)43)18-8-20-40(4,5)6)16-12-24(30(23)32)22-10-14-26(34(37)42)31(25)29(21)22/h9-16H,7-8,17-20H2,1-6H3/q+2
  • CanoSmiles: O=C1N(CCC[N+](C)(C)C)C(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)N(C1=O)CCC[N+](C)(C)C
  • IsoSmiles: C[N+](C)(C)CCCN(C(C1=CC=C(C2=CC=C(C(N(CCC[N+](C)(C)C)C3=O)=O)C4=C3C=CC5=C24)C6=C5C=CC7=C16)=O)C7=O