p-sulfonatocalix[4]arene-(TEG-azidephenyl-substituted) | SBID = 1361 | 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: 3.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 19.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C43H41N4O17S3---
M / g/mol: 981.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(TEG-azidephenyl-substituted)
  • Preferred Abbreviation: sCx4-TEG-N3
  • IUPAC Name: 75-(4-((2-(2-azidoethoxy)ethyl)carbamoyl)phenyl)-12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55-trisulfonate
  • CAS:
  • CID: -493
  • InChiKey: GJBSJGPACOCCDZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C43H44N4O17S3/c44-47-46-6-8-63-10-12-64-11-9-62-7-5-45-43(52)26-3-1-25(2-4-26)27-13-28-15-30-19-36(65(53,54)55)21-32(40(30)49)17-34-23-38(67(59,60)61)24-35(42(34)51)18-33-22-37(66(56,57)58)20-31(41(33)50)16-29(14-27)39(28)48/h1-4,13-14,19-24,48-51H,5-12,15-18H2,(H,45,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
  • CanoSmiles: [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(cc1)c1cc2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: OC1=C(CC2=CC(C3=CC=C(C(NCCOCCOCCOCCN=[N+]=[N-])=O)C=C3)=CC(CC4=C(O)C(C5)=CC(S(=O)([O-])=O)=C4)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC5=C6O