p-sulfonatocalix[6]arene-(mono aminoethyl-substituted) | SBID = 1307 | 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: -6.0
Number of H-Bond Donors: 12.0
Number of H-Bond Acceptors: 25.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H35NO24S6------
M / g/mol: 1154.1
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[6]arene-(mono aminoethyl-substituted)
  • Preferred Abbreviation: sCx6-mono(C2H4NH2)
  • IUPAC Name:
  • CAS:
  • CID: -453
  • InChiKey: NPFGNWLPWAEOIU-UHFFFAOYSA-N
  • InChi: InChI=1S/C44H41NO24S6/c45-1-2-69-44-31-7-29-17-36(73(60,61)62)15-27(42(29)49)5-25-13-34(71(54,55)56)11-23(40(25)47)3-21-9-33(70(51,52)53)10-22(39(21)46)4-24-12-35(72(57,58)59)14-26(41(24)48)6-28-16-37(74(63,64)65)18-30(43(28)50)8-32(44)20-38(19-31)75(66,67)68/h9-20,46-50H,1-8,45H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
  • CanoSmiles: NCCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: O=S(C1=CC(CC2=C(O)C(CC3=C(O)C4=CC(S([O-])(=O)=O)=C3)=CC(S([O-])(=O)=O)=C2)=C(O)C(CC5=CC(S([O-])(=O)=O)=CC(CC6=CC(S([O-])(=O)=O)=CC(CC7=CC(S([O-])(=O)=O)=CC(C4)=C7OCCN)=C6O)=C5O)=C1)([O-])=O