Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | SBID = 427 | 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:
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: C62H68N16Na4O24S4
M / g/mol: 1641.51
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (tetrameric glycourilunit)
  • Preferred Abbreviation: Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril
  • IUPAC Name:
  • CAS:
  • CID: -78
  • InChiKey: BVEYGKMWGAFTCE-FMXOJJLSSA-J
  • InChi: InChI=1S/C62H72N16O24S4.4Na/c1-59-61(3)75-31-67-49-47-63(51(67)79)29-65-48-50-69(53(65)81)33-77-57(85)73-27-41-42(46(102-20-12-24-106(96,97)98)38-16-8-7-15-37(38)45(41)101-19-11-23-105(93,94)95)28-74-58(86)78(62(77,4)60(73,74)2)34-70(50)54(82)66(48)30-64(47)52(80)68(49)32-76(61)56(84)72(59)26-40-39(25-71(59)55(75)83)43(99-17-9-21-103(87,88)89)35-13-5-6-14-36(35)44(40)100-18-10-22-104(90,91)92;;;;/h5-8,13-16,47-50H,9-12,17-34H2,1-4H3,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98);;;;/q;4*+1/p-4/t47-,48+,49+,50-,59+,60-,61-,62+;;;;
  • 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)=C(C=CC=C%13)C%13=C%11OCCCS(=O)(O[Na])=O)[C@]%10(C)N(C%12)C9=O)=O)([H])[C@]6([H])N%14C8=O)=O)[C@]5([H])N(C%14)C4=O)=O)(C)[C@@]%15(C)N1CC%16=C(OCCCS(=O)(O[Na])=O)C(C=CC=C%17)=C%17C(OCCCS(=O)(O[Na])=O)=C%16CN%15C3=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)=C(C=CC=C%13)C%13=C%11OCCCS(=O)(O[Na])=O)[C@]%10(C)N(C%12)C9=O)=O)([H])[C@]6([H])N%14C8=O)=O)[C@]5([H])N(C%14)C4=O)=O)(C)[C@@]%15(C)N1CC%16=C(OCCCS(=O)(O[Na])=O)C(C=CC=C%17)=C%17C(OCCCS(=O)(O[Na])=O)=C%16CN%15C3=O