Octamethyl substituted CB[6] | SBID = 2565 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 141.3
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -0.26
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: C32H52N12O6
M / g/mol: 700.83208
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Octamethyl substituted CB[6]
  • Preferred Abbreviation: OMeQ[6]
  • IUPAC Name:
  • CAS:
  • CID: -1123
  • InChiKey: JPQISYOHPZZTTM-UHFFFAOYSA-N
  • InChi: InChI=1S/C32H52N12O6/c1-19-23(5)41-17-42-24(6)20(2)38(30(42)48)15-35-11-12-36(28(35)46)16-40-22(4)26(8)44(32(40)50)18-43-25(7)21(3)39(31(43)49)14-34-10-9-33(27(34)45)13-37(19)29(41)47/h19-26H,9-18H2,1-8H3
  • CanoSmiles: O=C1N2CCN1CN1C(=O)N(C(C1C)C)CN1C(=O)N(C(C1C)C)CN1C(=O)N(CN3C(=O)N(CN4C(=O)N(C2)C(C)C4C)C(C)C3C)CC1
  • IsoSmiles: O=C1N(CN2C(C)C(C)N(CN3C(C)C(C)N(CN4CCN5C4=O)C3=O)C2=O)CCN1CN6C(C)C(C)N(CN7C(C)C(C)N(C5)C7=O)C6=O