Dimetoxinaphtaleneglycoluril trimer | SBID = 1914 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
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: 22.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C56H62N12Na4O22S4
M / g/mol: 1475.37
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxinaphtaleneglycoluril trimer
  • Preferred Abbreviation: Dimetoxinaphtaleneglycoluril trimer
  • IUPAC Name:
  • CAS:
  • CID: -823
  • InChiKey: VWJHHWOVOUIYRT-UHFFFAOYSA-J
  • InChi: InChI=1S/C56H66N12O22S4.4Na/c1-53-55(3)65-29-57-45-46-59(47(57)69)31-67-51(73)63-27-39-40(44(90-20-12-24-94(84,85)86)36-16-8-7-15-35(36)43(39)89-19-11-23-93(81,82)83)28-64-52(74)68(56(67,4)54(63,64)2)32-60(46)48(70)58(45)30-66(55)50(72)62(53)26-38-37(25-61(53)49(65)71)41(87-17-9-21-91(75,76)77)33-13-5-6-14-34(33)42(38)88-18-10-22-92(78,79)80;;;;/h5-8,13-16,45-46H,9-12,17-32H2,1-4H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86);;;;/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@@]2(N(C3)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C
  • IsoSmiles: O=C(N1CC2=C(OCCCS(=O)(O[Na])=O)C(C=CC=C3)=C3C(OCCCS(=O)(O[Na])=O)=C2C4)N(C5)[C@@]6(C)[C@]1(C)N4C(N6CN(C(N7C8)=O)[C@]([C@]7([H])N9CN([C@](N8C(N%10C%11)=O)(C)[C@]%10(C)N%12CC%13=C%11C(OCCCS(=O)(O[Na])=O)=C(C=CC=C%14)C%14=C%13OCCCS(=O)(O[Na])=O)C%12=O)([H])N5C9=O)=O