p-immidazoliumcalix[4]arene-3C | SBID = 1748 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 10.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C60H76N8O4Cl4
M / g/mol: 1115.12
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, typical host
  • Name: p-immidazoliumcalix[4]arene-3C
  • Preferred Abbreviation: i-Cx4-3C
  • IUPAC Name:
  • CAS:
  • CID: -702
  • InChiKey: DCMPNZFWRUYLQZ-UHFFFAOYSA-J
  • InChi: InChI=1S/C60H76N8O4.4ClH/c1-9-21-69-57-49-25-45(37-65-17-13-61(5)41-65)26-50(57)34-52-28-47(39-67-19-15-63(7)43-67)30-54(59(52)71-23-11-3)36-56-32-48(40-68-20-16-64(8)44-68)31-55(60(56)72-24-12-4)35-53-29-46(38-66-18-14-62(6)42-66)27-51(33-49)58(53)70-22-10-2;;;;/h13-20,25-32,41-44H,9-12,21-24,33-40H2,1-8H3;4*1H/q+4;;;;/p-4
  • CanoSmiles: CCCOC1=C(CC2=C3)C=C(CN4C=C[N+](C)=C4)C=C1CC5=CC(CN6C=C[N+](C)=C6)=CC(CC7=CC(CN8C=[N+](C)C=C8)=CC(CC(C=C3CN9C=[N+](C)C=C9)=C2OCCC)=C7OCCC)=C5OCCC.[Cl-].[Cl-].[Cl-].[Cl-]
  • IsoSmiles: CCCOC1=C(CC2=C3)C=C(CN4C=C[N+](C)=C4)C=C1CC5=CC(CN6C=C[N+](C)=C6)=CC(CC7=CC(CN8C=[N+](C)C=C8)=CC(CC(C=C3CN9C=[N+](C)C=C9)=C2OCCC)=C7OCCC)=C5OCCC.[Cl-].[Cl-].[Cl-].[Cl-]