Dimetoxinaphtaleneglycoluril tetramer | SBID = 1916 | 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: C64H72N16Na4O24S4
M / g/mol: 1669.57
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: Dimetoxinaphtaleneglycoluril tetramer
  • Preferred Abbreviation: Dimetoxinaphtaleneglycoluril tetramer
  • IUPAC Name:
  • CAS:
  • CID: -825
  • InChiKey: ULBNSEQVLCWACO-UHFFFAOYSA-J
  • InChi: InChI=1S/C64H76N16O24S4.4Na/c1-59-49-65-31-67-50-60(2)75(53(67)83)35-79-57(87)71-29-43-44(48(104-22-14-26-108(98,99)100)40-18-10-9-17-39(40)47(43)103-21-13-25-107(95,96)97)30-72-58(88)80(64(79,6)62(71,72)4)36-76(60)54(84)68(50)32-66(49)52(82)74(59)34-78-56(86)70-28-42-41(27-69-55(85)77(33-73(59)51(65)81)63(78,5)61(69,70)3)45(101-19-11-23-105(89,90)91)37-15-7-8-16-38(37)46(42)102-20-12-24-106(92,93)94;;;;/h7-10,15-18,49-50H,11-14,19-36H2,1-6H3,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100);;;;/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@@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])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C)C
  • IsoSmiles: O=C(N1CC2=C(OCCCS(=O)(O[Na])=O)C(C=CC=C3)=C3C(OCCCS(=O)(O[Na])=O)=C2C4)N5[C@@]6(C)[C@]1(C)N4C(N6CN(C(N7CN([C@@](N8C9)([H])[C@](N%10CN([C@@](N%11C%12)(C)[C@@]%13(C)N%14CC%15=C(OCCCS(=O)(O[Na])=O)C(C=CC=C%16)=C%16C(OCCCS(=O)(O[Na])=O)=C%15CN%13C%11=O)C%14=O)(C)N%12C8=O)C%10=O)=O)[C@@]%17(C)[C@]7([H])N9C(N%17C5)=O)=O