p-sulfonatocalix[8]arene-(mono aminoethyl-substituted) | SBID = 1316 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -8.0
Number of H-Bond Donors: 16.0
Number of H-Bond Acceptors: 33.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C58H45NO32S8--------
M / g/mol: 1524.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
  • Name: p-sulfonatocalix[8]arene-(mono aminoethyl-substituted)
  • Preferred Abbreviation: sCx8-mono(C2H4NH2)
  • IUPAC Name:
  • CAS:
  • CID: -458
  • InChiKey: MDEXUYPNWJWGTK-UHFFFAOYSA-F
  • InChi: InChI=1S/C58H53NO32S8/c59-1-2-91-58-41-9-39-23-48(97(82,83)84)21-37(56(39)65)7-35-19-46(95(76,77)78)17-33(54(35)63)5-31-15-44(93(70,71)72)13-29(52(31)61)3-27-11-43(92(67,68)69)12-28(51(27)60)4-30-14-45(94(73,74)75)16-32(53(30)62)6-34-18-47(96(79,80)81)20-36(55(34)64)8-38-22-49(98(85,86)87)24-40(57(38)66)10-42(58)26-50(25-41)99(88,89)90/h11-26,60-66H,1-10,59H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/p-8
  • CanoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C4=CC(S(=O)([O-])=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=C(O)C(CC6=CC(S(=O)([O-])=O)=CC(CC7=CC(S(=O)([O-])=O)=CC(CC8=C(O)C(CC9=CC(S(=O)([O-])=O)=CC(C4)=C9O)=CC(S(=O)([O-])=O)=C8)=C7OCCN)=C6O)=CC(S(=O)([O-])=O)=C5
  • IsoSmiles: OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C4=CC(S(=O)([O-])=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=C(O)C(CC6=CC(S(=O)([O-])=O)=CC(CC7=CC(S(=O)([O-])=O)=CC(CC8=C(O)C(CC9=CC(S(=O)([O-])=O)=CC(C4)=C9O)=CC(S(=O)([O-])=O)=C8)=C7OCCN)=C6O)=CC(S(=O)([O-])=O)=C5