Dimetoxinaphtaleneglycoluril | SBID = 1910 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
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: 18.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H46N4Na4O18S4
M / g/mol: 1115.04
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxinaphtaleneglycoluril
  • Preferred Abbreviation: Dimetoxinaphtaleneglycoluril
  • IUPAC Name:
  • CAS:
  • CID: -819
  • InChiKey: AHVKNFWUYLJTPW-UHFFFAOYSA-J
  • InChi: InChI=1S/C42H50N4O18S4.4Na/c1-41-42(2)45-25-33-34(38(64-18-10-22-68(58,59)60)30-14-6-5-13-29(30)37(33)63-17-9-21-67(55,56)57)26-46(42)40(48)44(41)24-32-31(23-43(41)39(45)47)35(61-15-7-19-65(49,50)51)27-11-3-4-12-28(27)36(32)62-16-8-20-66(52,53)54;;;;/h3-6,11-14H,7-10,15-26H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/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)N5Cc1c(C4)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C
  • IsoSmiles: O=C(N1CC2=C(OCCCS(=O)(O[Na])=O)C3=CC=CC=C3C(OCCCS(=O)(O[Na])=O)=C2C4)N5[C@@]6(C)[C@]1(C)N4C(N6CC(C(OCCCS(=O)(O[Na])=O)=C(C=CC=C7)C7=C8OCCCS(=O)(O[Na])=O)=C8C5)=O