Dimetoxixylyleneglycoluril tetramer | SBID = 1915 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
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: C56H68N16Na4O24S4
M / g/mol: 1569.45
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxixylyleneglycoluril tetramer
  • Preferred Abbreviation: Dimetoxixylyleneglycoluril tetramer
  • IUPAC Name:
  • CAS:
  • CID: -824
  • InChiKey: KADWUHKRWOKIDX-UHFFFAOYSA-J
  • InChi: InChI=1S/C56H72N16O24S4.4Na/c1-51-41-57-27-59-42-52(2)67(45(59)75)31-71-49(79)63-25-35-36(40(96-18-10-22-100(90,91)92)14-13-39(35)95-17-9-21-99(87,88)89)26-64-50(80)72(56(71,6)54(63,64)4)32-68(52)46(76)60(42)28-58(41)44(74)66(51)30-70-48(78)62-24-34-33(23-61-47(77)69(29-65(51)43(57)73)55(70,5)53(61,62)3)37(93-15-7-19-97(81,82)83)11-12-38(34)94-16-8-20-98(84,85)86;;;;/h11-14,41-42H,7-10,15-32H2,1-6H3,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92);;;;/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@@H]2N(C1=O)CN1[C@@H]2N(C3)C(=O)N3[C@]2(C)N(C1=O)CN1[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)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(N6CN([C@@](N7C8)([H])[C@](N9CN([C@@](N%10C%11)(C)[C@@]%12(C)N%13CC%14=C(OCCCS(=O)(O[Na])=O)C=CC(OCCCS(=O)(O[Na])=O)=C%14CN%12C%10=O)C%13=O)(C)N%11C7=O)C9=O)=O)[C@@]%15(C)[C@]6([H])N8C(N%15C4)=O)=O