p-sulfonatocalix[4]arene-(mono aminoethyl-substituted) | SBID = 1304 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 11
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 17.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C30H25NO16S4----
M / g/mol: 783.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[4]arene-(mono aminoethyl-substituted)
  • Preferred Abbreviation: sCx4-mono(C2H4NH2)
  • IUPAC Name:
  • CAS:
  • CID: -450
  • InChiKey: NGXVPHCRANGFBK-UHFFFAOYSA-N
  • InChi: InChI=1S/C30H29NO16S4/c31-1-2-47-30-21-5-19-11-24(49(38,39)40)9-17(28(19)33)3-15-7-23(48(35,36)37)8-16(27(15)32)4-18-10-25(50(41,42)43)12-20(29(18)34)6-22(30)14-26(13-21)51(44,45)46/h7-14,32-34H,1-6,31H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
  • CanoSmiles: NCCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)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(S(=O)([O-])=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC4=C5OCCN