oligoethylene glycol functionalized guanidinocalixarene | SBID = 2043 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 4.0
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: C60H96N12O16++++
M / g/mol: 1241.47504
Complexity:
Number of Conformers:

Identifiers

  • Tags: calixarene, typical host, charged
  • Name: oligoethylene glycol functionalized guanidinocalixarene
  • Preferred Abbreviation: gCx4-OEG
  • IUPAC Name:
  • CAS:
  • CID: -874
  • InChiKey: XJPFPRBARTVWFG-UHFFFAOYSA-R
  • InChi: InChI=1S/C60H92N12O16/c1-73-5-9-77-13-17-81-21-25-85-53-41-29-43-35-50(70-58(63)64)37-45(54(43)86-26-22-82-18-14-78-10-6-74-2)31-47-39-52(72-60(67)68)40-48(56(47)88-28-24-84-20-16-80-12-8-76-4)32-46-38-51(71-59(65)66)36-44(30-42(53)34-49(33-41)69-57(61)62)55(46)87-27-23-83-19-15-79-11-7-75-3/h33-40H,5-32H2,1-4H3,(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)/p+4
  • CanoSmiles: COCCOCCOCCOc1c2Cc3cc(NC(=N)[NH3+])cc(c3OCCOCCOCCOC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)NC(=N)[NH3+])cc(NC(=N)[NH3+])c4)OCCOCCOCCOC)c3OCCOCCOCCOC)NC(=N)[NH3+]
  • IsoSmiles: [NH3+]C(NC1=CC(CC2=CC(NC([NH3+])=N)=CC(CC3=C(OCCOCCOCCOC)C(CC4=C(OCCOCCOCCOC)C5=CC(NC([NH3+])=N)=C4)=CC(NC([NH3+])=N)=C3)=C2OCCOCCOCCOC)=C(OCCOCCOCCOC)C(C5)=C1)=N