Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units) | SBID = 424 | 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:
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C54H64N16Na4O24S4
M / g/mol: 1541.39
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units)
  • Preferred Abbreviation: Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils
  • IUPAC Name:
  • CAS:
  • CID: -77
  • InChiKey: VJSHHZXHHKEPCT-COPHJLSRSA-J
  • InChi: InChI=1S/C54H68N16O24S4.4Na/c1-51-53(3)67-27-59-41-39-55(43(59)71)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(94-16-8-20-98(88,89)90)12-11-37(33)93-15-7-19-97(85,86)87)24-66-50(78)70(54(69,4)52(65,66)2)30-62(42)46(74)58(40)26-56(39)44(72)60(41)28-68(53)48(76)64(51)22-32-31(21-63(51)47(67)75)35(91-13-5-17-95(79,80)81)9-10-36(32)92-14-6-18-96(82,83)84;;;;/h9-12,39-42H,5-8,13-30H2,1-4H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;/q;4*+1/p-4/t39-,40+,41+,42-,51+,52-,53-,54+;;;;
  • CanoSmiles: O=C1N(C2)[C@@](N3CN4[C@]5([H])N2C(N(CN6C(N(C7)[C@@](N8CN9[C@]%10(C)N7C(N(CC%11=C%12C(OCCCS(=O)(O[Na])=O)=CC=C%11OCCCS(=O)(O[Na])=O)[C@]%10(C)N(C%12)C9=O)=O)([H])[C@]6([H])N%13C8=O)=O)[C@]5([H])N(C%13)C4=O)=O)(C)[C@@]%14(C)N1CC%15=C(OCCCS(=O)(O[Na])=O)C=CC(OCCCS(=O)(O[Na])=O)=C%15CN%14C3=O
  • IsoSmiles: O=C1N(C2)[C@@](N3CN4[C@]5([H])N2C(N(CN6C(N(C7)[C@@](N8CN9[C@]%10(C)N7C(N(CC%11=C%12C(OCCCS(=O)(O[Na])=O)=CC=C%11OCCCS(=O)(O[Na])=O)[C@]%10(C)N(C%12)C9=O)=O)([H])[C@]6([H])N%13C8=O)=O)[C@]5([H])N(C%13)C4=O)=O)(C)[C@@]%14(C)N1CC%15=C(OCCCS(=O)(O[Na])=O)C=CC(OCCCS(=O)(O[Na])=O)=C%15CN%14C3=O