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Guanidinocalix[5]arene pentadodecyl ether | SBID = 2005 | 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: 5.0
Number of H-Bond Donors: 15.0
Number of H-Bond Acceptors: 7.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C101H172N15O5+++++
M / g/mol: 1676.54388
Complexity:
Number of Conformers:

Identifiers

  • Tags: calixarene, typical host
  • Name: Guanidinocalix[5]arene pentadodecyl ether
  • Preferred Abbreviation: Guanidinocalix[5]arene pentadodecyl ether
  • IUPAC Name:
  • CAS:
  • CID: -858
  • InChiKey: YADJLLGRNIGFBM-UHFFFAOYSA-S
  • InChi: InChI=1S/C101H167N15O5/c1-6-11-16-21-26-31-36-41-46-51-56-61-121-96-85-65-83-73-89(114-99(106)107)71-81(94(83)119-59-54-49-44-39-34-29-24-19-14-9-4)63-79-69-87(112-97(102)103)67-77(92(79)117-57-52-47-42-37-32-27-22-17-12-7-2)62-78-68-88(113-98(104)105)70-80(93(78)118-58-53-48-43-38-33-28-23-18-13-8-3)64-82-72-90(115-100(108)109)74-84(66-86(96)76-91(75-85)116-101(110)111)95(82)120-60-55-50-45-40-35-30-25-20-15-10-5/h67-76H,6-66H2,1-5H3,(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/p+5
  • CanoSmiles: CCCCCCCCCCCCCOc1c2cc(cc1Cc1cc(NC(=N)[NH3+])cc(c1OCCCCCCCCCCCC)Cc1cc(NC(=N)[NH3+])cc(c1OCCCCCCCCCCCC)Cc1c(c(Cc3c(c(C2)cc(NC(=N)[NH3+])c3)OCCCCCCCCCCCC)cc(NC(=N)[NH3+])c1)OCCCCCCCCCCCC)NC(=N)[NH3+]
  • IsoSmiles: [NH3+]C(NC1=CC(CC2=CC(NC([NH3+])=N)=CC(CC3=CC(NC([NH3+])=N)=CC(C4)=C3OCCCCCCCCCCCC)=C2OCCCCCCCCCCCC)=C(OCCCCCCCCCCCCC)C(CC5=CC(NC([NH3+])=N)=CC(CC6=CC(NC([NH3+])=N)=CC4=C6OCCCCCCCCCCCC)=C5OCCCCCCCCCCCC)=C1)=N