Amphipilic Cholin-alkyl-subsituted Calix[4]arene | SBID = 1539 | 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: 5.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 10.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C100H168N4O12+++++
M / g/mol: 1618.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, typical host
  • Name: Amphipilic Cholin-alkyl-subsituted Calix[4]arene
  • Preferred Abbreviation: ChCx4-12C
  • IUPAC Name:
  • CAS:
  • CID: -599
  • InChiKey: YEMIGCMUPDDYLJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C100H168N4O12/c1-17-21-25-29-33-37-41-45-49-53-61-109-93-81-69-83-75-90(98(106)114-66-58-102(8,9)10)77-85(94(83)110-62-54-50-46-42-38-34-30-26-22-18-2)71-87-79-92(100(108)116-68-60-104(14,15)16)80-88(96(87)112-64-56-52-48-44-40-36-32-28-24-20-4)72-86-78-91(99(107)115-67-59-103(11,12)13)76-84(95(86)111-63-55-51-47-43-39-35-31-27-23-19-3)70-82(93)74-89(73-81)97(105)113-65-57-101(5,6)7/h73-80H,17-72H2,1-16H3/q+4
  • CanoSmiles: O=C(OCC[N+](C)(C)C)C1=CC(CC2=C3)=C(OCCCCCCCCCCCC)C(CC4=CC(C(OCC[N+](C)(C)C)=O)=CC(CC5=CC(C(OCC[N+](C)(C)C)=O)=CC(CC(C=C3C(OCC[N+](C)(C)C)=O)=C2OCCCCCCCCCCCC)=C5OCCCCCCCCCCCC)=C4OCCCCCCCCCCCC)=C1
  • IsoSmiles: O=C(OCC[N+](C)(C)C)C1=CC(CC2=C3)=C(OCCCCCCCCCCCC)C(CC4=CC(C(OCC[N+](C)(C)C)=O)=CC(CC5=CC(C(OCC[N+](C)(C)C)=O)=CC(CC(C=C3C(OCC[N+](C)(C)C)=O)=C2OCCCCCCCCCCCC)=C5OCCCCCCCCCCCC)=C4OCCCCCCCCCCCC)=C1