5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene | SBID = 1996 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 8.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C28H28N4O4
M / g/mol: 484.54632
Complexity:
Number of Conformers:

Identifiers

  • Tags: calixarene, typical host
  • Name: 5,11,17,23-Tetraamino-25,26,27,28-tetrahydroxycalix[4]arene
  • Preferred Abbreviation: Cx4-NH2
  • IUPAC Name:
  • CAS:
  • CID: -851
  • InChiKey: ZRMRKCPBTJROQJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C28H28N4O4/c29-21-5-13-1-14-6-22(30)8-16(26(14)34)3-18-10-24(32)12-20(28(18)36)4-19-11-23(31)9-17(27(19)35)2-15(7-21)25(13)33/h5-12,33-36H,1-4,29-32H2
  • CanoSmiles: Oc1c2Cc3cc(N)cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)N)cc(N)c4)O)c3O)N
  • IsoSmiles: OC(C(CC1=C(O)C(C2)=CC(N)=C1)=CC(N)=C3)=C3CC4=C(O)C(CC5=C(O)C2=CC(N)=C5)=CC(N)=C4