(1S,5R)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril | SBID = 1778 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 12
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: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C84H108N24O6
M / g/mol: 1549.91
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: (1S,5R)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -713
  • InChiKey: BXRMSIZJQYURCQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C84H108N24O6/c1-55(61-31-19-13-20-32-61)103-73-67(85(7)79(103)109)91-43-92-45-98(74-68(92)86(8)80(110)104(74)56(2)62-33-21-14-22-34-62)50-95-52-101(77-71(95)89(11)83(113)107(77)59(5)65-39-27-17-28-40-65)54-102-53-96(72-78(102)108(84(114)90(72)12)60(6)66-41-29-18-30-42-66)51-100-49-94(70-76(100)106(82(112)88(70)10)58(4)64-37-25-16-26-38-64)48-99-47-93(46-97(73)44-91)69-75(99)105(81(111)87(69)9)57(3)63-35-23-15-24-36-63/h13-42,55-60,67-78H,43-54H2,1-12H3
  • CanoSmiles: CC(N1C(=O)N(C2C1N1CN2CN2CN(C3C2N(C(=O)N3C)C(c2ccccc2)C)CN2CN(C3C2N(C(=O)N3C)C(c2ccccc2)C)CN2CN(CN3CN(CN4CN(C1)C1N(C)C(=O)N(C41)C(c1ccccc1)C)C1N(C(=O)N(C31)C)C(c1ccccc1)C)C1N(C(=O)N(C21)C)C(c1ccccc1)C)C)c1ccccc1
  • IsoSmiles: O=C1N(C(C2=CC=CC=C2)C)C(N(CN3CN(CN4CN(CN5CN(CN6CN(C7)C(N(C8=O)C)C6N8C(C)C9=CC=CC=C9)C(N(C%10=O)C)C5N%10C(C)C%11=CC=CC=C%11)C(N(C%12=O)C)C4N%12C(C)C%13=CC=CC=C%13)C(N(C%14=O)C)C3N%14C(C)C%15=CC=CC=C%15)CN%16CN%17C%18N(C(C%19=CC=CC=C%19)C)C(N(C)C%18N7C%17)=O)C%16N1C