Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate) Cucurbituril (tetrametic glycourilunit)sodium | SBID = 609 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge:
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C60H64N22Na2O18S2
M / g/mol: 1491.41
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate) Cucurbituril (tetrametic glycourilunit)sodium
  • Preferred Abbreviation: asymmetric Acyclic di-(sodium(3-((4-(2-azidoethoxy)naphthalen-1-yl)oxy)propane-1-sulfonate) Cucurbituril
  • IUPAC Name:
  • CAS:
  • CID: -143
  • InChiKey: DAJHNZRIVATCPY-OWXUAUEKSA-L
  • InChi: InChI=1S/C60H66N22O18S2.2Na/c1-57-59(3)79-29-71-47-45-67(49(71)83)27-68-46-48-72(50(68)84)30-80-54(88)76-24-38-40(44(100-20-16-64-66-62)36-14-8-6-12-34(36)42(38)98-18-10-22-102(94,95)96)26-78-56(90)82(60(80,4)58(76,78)2)32-74(48)52(86)70(46)28-69(45)51(85)73(47)31-81(59)55(89)77(57)25-39-37(23-75(57)53(79)87)41(97-17-9-21-101(91,92)93)33-11-5-7-13-35(33)43(39)99-19-15-63-65-61;;/h5-8,11-14,45-48H,9-10,15-32H2,1-4H3,(H,91,92,93)(H,94,95,96);;/q;2*+1/p-2/t45-,46+,47+,48-,57+,58-,59-,60+;;
  • CanoSmiles:
  • IsoSmiles: O=C(N1CC2=C(OCCCS(=O)(O[Na])=O)C3=CC=CC=C3C(OCCN=[N+]=[N-])=C2CN4[C@]15C)N(CN6[C@]7([H])[C@]8([H])N(C9)C6=O)[C@]5(C)N(CN7C(N8CN(C(N%10CN%11C(N%12CC%13=C%14C(OCCCS(=O)(O[Na])=O)=C%15C(C=CC=C%15)=C%13OCCN=[N+]=[N-])=O)=O)[C@]([C@]%10([H])N%16CN%17[C@]%11(C)[C@]%12(C)N(C%14)C%17=O)([H])N9C%16=O)=O)C4=O