tetrakis(trimethylammonium) chloride cavitand | SBID = 2210 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 15
PubChem TPSA/Å2:
Ertl TPSA/Å2: 73.84
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 12.38
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C56H80Cl4N4O8
M / g/mol: 1079.0684
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: tetrakis(trimethylammonium) chloride cavitand
  • Preferred Abbreviation: TMAX-Cl
  • IUPAC Name:
  • CAS:
  • CID: -978
  • InChiKey: MQMOPHPEZHOMCH-UHFFFAOYSA-J
  • InChi: InChI=1S/C56H80N4O8.4ClH/c1-57(2,3)21-13-17-37-41-25-43-38(18-14-22-58(4,5)6)45-27-47-40(20-16-24-60(10,11)12)48-28-46-39(19-15-23-59(7,8)9)44-26-42(37)50-30-52(44)64-35-66-54(46)32-56(48)68-36-67-55(47)31-53(45)65-34-63-51(43)29-49(41)61-33-62-50;;;;/h25-32,37-40H,13-24,33-36H2,1-12H3;4*1H/q+4;;;;/p-4
  • CanoSmiles: C[N+](CCCC1c2cc3c4cc2OCOc2c1cc1c(c2)OCOc2c(C1CCC[N+](C)(C)C)cc1C(c5cc(C3CCC[N+](C)(C)C)c(OCO4)cc5OCOc1c2)CCC[N+](C)(C)C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-]
  • IsoSmiles: [H]C1(C(C(OCOC2=C1C=C3[C@]4([H])CCC[N+](C)(C)C)=C5)=CC(C([H])6CCC[N+](C)(C)C)=C5OCOC7=C6C=C8C(OCOC9=CC(OCOC3=C2)=C4C=C9[C@]8([H])CCC[N+](C)(C)C)=C7)CCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-]