Dimetoxixylyleneglycoluril dimer | SBID = 1911 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
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: C42H52N8Na4O20S4
M / g/mol: 1209.11
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxixylyleneglycoluril dimer
  • Preferred Abbreviation: Dimetoxixylyleneglycoluril dimer
  • IUPAC Name:
  • CAS:
  • CID: -820
  • InChiKey: DIJHOEDUEQJIOS-UHFFFAOYSA-J
  • InChi: InChI=1S/C42H56N8O20S4.4Na/c1-39-41(3)47-25-49-37(53)45-23-29-30(34(70-16-8-20-74(64,65)66)12-11-33(29)69-15-7-19-73(61,62)63)24-46-38(54)50(42(49,4)40(45,46)2)26-48(41)36(52)44(39)22-28-27(21-43(39)35(47)51)31(67-13-5-17-71(55,56)57)9-10-32(28)68-14-6-18-72(58,59)60;;;;/h9-12H,5-8,13-26H2,1-4H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4
  • CanoSmiles: [Na]OS(=O)(=O)CCCOc1ccc(c2c1CN1C(=O)N3[C@]4([C@@]1(N(C2)C(=O)N4CN1[C@@]2(N(C3)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])ccc1OCCCS(=O)(=O)O[Na])C)C)C)OCCCS(=O)(=O)O[Na]
  • IsoSmiles: O=C(N1CC2=C(OCCCS(=O)(O[Na])=O)C=CC(OCCCS(=O)(O[Na])=O)=C2C3)N4[C@@]5(C)[C@]1(C)N3C(N5CN(C(N6CC7=C8C(OCCCS(=O)(O[Na])=O)=CC=C7OCCCS(=O)(O[Na])=O)=O)[C@@]9(C)[C@]6(C)N(C8)C(N9C4)=O)=O