Dimetoxinaphtaleneglycoluril dimer | SBID = 1912 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

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: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C50H56N8Na4O20S4
M / g/mol: 1309.23
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxinaphtaleneglycoluril dimer
  • Preferred Abbreviation: Dimetoxinaphtaleneglycoluril dimer
  • IUPAC Name:
  • CAS:
  • CID: -821
  • InChiKey: VRSQPMALCNLMKO-UHFFFAOYSA-J
  • InChi: InChI=1S/C50H60N8O20S4.4Na/c1-47-49(3)55-29-57-45(61)53-27-37-38(42(78-20-12-24-82(72,73)74)34-16-8-7-15-33(34)41(37)77-19-11-23-81(69,70)71)28-54-46(62)58(50(57,4)48(53,54)2)30-56(49)44(60)52(47)26-36-35(25-51(47)43(55)59)39(75-17-9-21-79(63,64)65)31-13-5-6-14-32(31)40(36)76-18-10-22-80(66,67)68;;;;/h5-8,13-16H,9-12,17-30H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/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@@]2(N(C4)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)C3=CC=CC=C3C(OCCCS(=O)(O[Na])=O)=C2C4)N5[C@@]6(C)[C@]1(C)N4C(N6CN(C(N7CC8=C9C(OCCCS(=O)(O[Na])=O)=C%10C(C=CC=C%10)=C8OCCCS(=O)(O[Na])=O)=O)[C@@]%11(C)[C@]7(C)N(C9)C(N%11C5)=O)=O