Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit) | SBID = 729 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 8
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C62H68N16Na4O20S4
M / g/mol: 1577.5176
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril (tetrameric Glycourilunit)
  • Preferred Abbreviation: Acyclic sodium 3,3'-(naphthalene-2,7-diyl)bis(propane-1-sulfonate) Cucurbituril
  • IUPAC Name:
  • CAS:
  • CID: -208
  • InChiKey: DJCUVPBWCYTCLE-UHFFFAOYSA-J
  • InChi: InChI=1S/C62H72N16O20S4.4Na/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)73-27-43-37(11-7-23-101(93,94)95)15-19-40-20-16-38(12-8-24-102(96,97)98)44(46(40)43)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)26-42-36(10-6-22-100(90,91)92)14-18-39-17-13-35(9-5-21-99(87,88)89)41(45(39)42)25-71(59)55(75)83;;;;/h13-20,47-50H,5-12,21-34H2,1-4H3,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98);;;;/q;4*+1/p-4
  • CanoSmiles: [Na]OS(=O)(=O)CCCc1ccc2c3c1CN1C(=O)N4[C@@]5([C@@]1(C)N(Cc3c(cc2)CCCS(=O)(=O)O[Na])C(=O)N5CN1[C@H]2N(C4)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@]2(N(C3)C(=O)N3[C@]2(N(C1=O)Cc1c2c(C3)c(CCCS(=O)(=O)O[Na])ccc2ccc1CCCS(=O)(=O)O[Na])C)C)C
  • IsoSmiles: O=C1N([C@@]2(C)N(C(N3[C@@]2(C)N1CN(C(N(CN(C(N(CN(C(N(CC4=C5C(C6)=C(CCCS(=O)(O[Na])=O)C=CC5=CC=C4CCCS(=O)(O[Na])=O)[C@]7(C)N6C8=O)=O)[C@@]7(C)N8C9)[C@]%10([H])N9C%11=O)=O)[C@@]%10([H])N%11C%12)[C@]%13([H])N%12C%14=O)=O)[C@@]%13([H])N%14C3)=O)C%15)CC%16=C(CCCS(=O)(O[Na])=O)C=CC%17=C%16C%15=C(CCCS(=O)(O[Na])=O)C=C%17