TMeQ[6] | SBID = 2624 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 8
PubChem TPSA/Å2:
Ertl TPSA/Å2: 282.6
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -6.1
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: C40H44N24O12
M / g/mol: 1052.93096
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: TMeQ[6]
  • Preferred Abbreviation: Symmetric Tetramethyl Cucurbit[6]uril
  • IUPAC Name:
  • CAS:
  • CID: -1170
  • InChiKey: FJBCBYOGDUGULB-UHFFFAOYSA-N
  • InChi: InChI=1S/C40H44N24O12/c1-37-38(2)59-11-51-22-18-43(27(51)67)7-47-20-24-55(31(47)71)15-63-35(75)61-13-53-23-19-45(29(53)69)5-41-17-21(49(25(41)65)9-57(37)33(59)73)50-10-58(37)34(74)60(38)12-52(22)28(68)44(18)8-48(20)32(72)56(24)16-64-36(76)62(39(61,3)40(63,64)4)14-54(23)30(70)46(19)6-42(17)26(50)66/h17-24H,5-16H2,1-4H3
  • CanoSmiles: O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7C8(C1(C)N(CN2C6=O)C(=O)N8CN1C2N(C7)C(=O)N6[C@H]2N(C1=O)CN1[C@H]2N(C6)C(=O)N6CN7C(=O)N(C4)[C@]4(N(CN5C3=O)C(=O)N([C@@]74C)CN([C@@H]26)C1=O)C)C
  • IsoSmiles: O=C1N2CN3[C@H]([N@@](C([N@]4CN(C5(C)N(C6)C(N(C5(C)N7CN89)CN(C8C%10N%11CN(C(N%12CN%13%14)=O)C(C%12N%15C[N@@]%16[C@]%13(C)[C@@]%17(C)N%18C%14=O)N(C%15=O)CN%10C9=O)C%11=O)=O)C7=O)=O)C[N@]([C@H]2[C@@H]%19N1C%18)C([N@]%19C[N@]%17C%16=O)=O)C4N6C3=O