Dimetoxixylyleneglycoluril trimer | SBID = 1913 | 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: C48H58N12Na4O22S4
M / g/mol: 1375.25
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxixylyleneglycoluril trimer
  • Preferred Abbreviation: Dimetoxixylyleneglycoluril trimer
  • IUPAC Name:
  • CAS:
  • CID: -822
  • InChiKey: FFKAAKOFDVLEDP-UHFFFAOYSA-J
  • InChi: InChI=1S/C48H62N12O22S4.4Na/c1-45-47(3)57-25-49-37-38-51(39(49)61)27-59-43(65)55-23-31-32(36(82-16-8-20-86(76,77)78)12-11-35(31)81-15-7-19-85(73,74)75)24-56-44(66)60(48(59,4)46(55,56)2)28-52(38)40(62)50(37)26-58(47)42(64)54(45)22-30-29(21-53(45)41(57)63)33(79-13-5-17-83(67,68)69)9-10-34(30)80-14-6-18-84(70,71)72;;;;/h9-12,37-38H,5-8,13-28H2,1-4H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;;;/q;4*+1/p-4
  • CanoSmiles: [Na]OS(=O)(=O)CCCOc1ccc(c2c1CN1C(=O)N3[C@]4([C@@]1(N(C2)C(=O)N4CN1[C@@H]2N(C3)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])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)N(C4)[C@@]5(C)[C@]1(C)N3C(N5CN(C(N6C7)=O)[C@]([C@]6([H])N8CN([C@](N7C(N9C%10)=O)(C)[C@]9(C)N%11CC%12=C%10C(OCCCS(=O)(O[Na])=O)=CC=C%12OCCCS(=O)(O[Na])=O)C%11=O)([H])N4C8=O)=O