4,4'-((1Z,1'Z)-1,4(1,4)-dibenzenacyclohexaphane-12,43-diylbis(ethene-2,1-diyl))bis(1-methylpyridin-1-ium) | SBID = 2613 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2: 7.76
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 8.81
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: C32H32I2N2
M / g/mol: 698.41882
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 4,4'-((1Z,1'Z)-1,4(1,4)-dibenzenacyclohexaphane-12,43-diylbis(ethene-2,1-diyl))bis(1-methylpyridin-1-ium)
  • Preferred Abbreviation: DiMVCP
  • IUPAC Name:
  • CAS:
  • CID: -1160
  • InChiKey: VELYGFXWBWMOFZ-UHFFFAOYSA-L
  • InChi: InChI=1S/C32H32N2.2HI/c1-33-19-15-25(16-20-33)3-13-31-23-27-5-9-29(31)11-7-28-6-10-30(12-8-27)32(24-28)14-4-26-17-21-34(2)22-18-26;;/h3-6,9-10,13-24H,7-8,11-12H2,1-2H3;2*1H/q+2;;/p-2
  • CanoSmiles: C[n+]1ccc(cc1)/C=C\c1cc2CCc3ccc(CCc1cc2)cc3/C=C\c1cc[n+](cc1)C.[I-].[I-]
  • IsoSmiles: C[N+]1=CC=C(/C=C\C2=C3C=CC(CCC4=CC=C(CC3)C=C4/C=C\C5=CC=[N+](C)C=C5)=C2)C=C1.[I-].[I-]