Acyclic Sodium 3,3'-(Naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycouril unit) | SBID = 1946 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 0
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: 24.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C62H68N16Na4O24S4
M / g/mol: 1641.5152
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Acyclic Sodium 3,3'-(Naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycouril unit)
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -836
  • InChiKey: BVEYGKMWGAFTCE-UHFFFAOYSA-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
  • CanoSmiles: [Na]OS(=O)(=O)CCCOc1c2CN3C(=O)N4[C@]5([C@@]3(N(Cc2c(c2c1cccc2)OCCCS(=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)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C)C
  • IsoSmiles: [H][C@]1(N2C(N3CN4[C@@]5([H])[C@](N6C4=O)([H])N(CN7C(N(C8)[C@@]9(C)[C@]7(C)N(C6)C(N9CC%10=C8C(OCCCS(=O)(O[Na])=O)=C%11C(C=CC=C%11)=C%10OCCCS(=O)(O[Na])=O)=O)=O)C(N5C%12)=O)=O)[C@]3([H])N%12C(N1CN%13[C@@]%14(C)[C@@](N%15C(N%14C2)=O)(C)N(CC%16=C(OCCCS(=O)(O[Na])=O)C(C=CC=C%17)=C%17C(OCCCS(=O)(O[Na])=O)=C%16C%15)C%13=O)=O