p-sulfonatocalix[4]arene-(aminomethylphenyl-substituted) | SBID = 1104 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
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: 14.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C35H28NO13S3---
M / g/mol: 766.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(aminomethylphenyl-substituted)
  • Preferred Abbreviation: sCx4-PhCH2NH2
  • IUPAC Name:
  • CAS:
  • CID: -351
  • InChiKey: VCEDELROVQADTL-UHFFFAOYSA-N
  • InChi: InChI=1S/C35H31NO13S3/c36-17-18-1-3-19(4-2-18)20-5-21-7-23-11-29(50(41,42)43)13-25(33(23)38)9-27-15-31(52(47,48)49)16-28(35(27)40)10-26-14-30(51(44,45)46)12-24(34(26)39)8-22(6-20)32(21)37/h1-6,11-16,37-40H,7-10,17,36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)
  • CanoSmiles: NCc1ccc(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(S(=O)([O-])=O)=CC(CC3=C(O)C(C4)=CC(C5=CC=C(CN)C=C5)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC6=CC(S(=O)([O-])=O)=CC4=C6O