2,7-bis(4-bromobutyl)benzo[lmn][3,8]phenanthroline-2,7-diium | SBID = 2610 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2: 7.76
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 5.97
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: C22H24Br2N2++
M / g/mol: 476.24736
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: 2,7-bis(4-bromobutyl)benzo[lmn][3,8]phenanthroline-2,7-diium
  • Preferred Abbreviation: (BuBr)2DAP
  • IUPAC Name:
  • CAS:
  • CID: -1157
  • InChiKey: YKFPFGDJFGVMKV-UHFFFAOYSA-N
  • InChi: InChI=1S/C22H24Br2N2/c23-9-1-3-11-25-13-17-5-7-19-15-26(12-4-2-10-24)16-20-8-6-18(14-25)21(17)22(19)20/h5-8,13-16H,1-4,9-12H2/q+2
  • CanoSmiles: BrCCCC[n+]1cc2ccc3c4c2c(c1)ccc4c[n+](c3)CCCCBr
  • IsoSmiles: BrCCCC[N+]1=CC2=C3C(C(C=CC3=C1)=C[N+](CCCCBr)=C4)=C4C=C2