Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one benzene-triyltris(oxy))tris(benzenediyl))tris(N-benzylmethanaminium) host | SBID = 752 | 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: 3.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 13.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C74H80N5O11+++
M / g/mol: 1215.4539
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one benzene-triyltris(oxy))tris(benzenediyl))tris(N-benzylmethanaminium) host
  • Preferred Abbreviation: Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one benzene-triyltris(oxy))tris(benzenediyl))tris(N-benzylmethanaminium) host
  • IUPAC Name:
  • CAS:
  • CID: -215
  • InChiKey: MZZXAVRNNVYQNQ-UHFFFAOYSA-Q
  • InChi: InChI=1S/C48H45N3O3.C26H32N2O8/c1-4-10-37(11-5-1)31-49-34-40-16-22-43(23-17-40)52-46-28-47(53-44-24-18-41(19-25-44)35-50-32-38-12-6-2-7-13-38)30-48(29-46)54-45-26-20-42(21-27-45)36-51-33-39-14-8-3-9-15-39;1-2-6-22-21(5-1)27-25-26(28-22)36-20-16-32-12-10-30-14-18-34-24-8-4-3-7-23(24)33-17-13-29-9-11-31-15-19-35-25/h1-30,49-51H,31-36H2;1-8H,9-20H2/p+3
  • CanoSmiles: [NH2+](Cc1ccccc1)Cc1ccc(cc1)Oc1cc(cc(c1)Oc1ccc(cc1)C[NH2+]Cc1ccccc1)Oc1ccc(cc1)C[NH2+]Cc1ccccc1.C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)nc1ccccc1n2
  • IsoSmiles: C1(C[NH2+]CC2=CC=C(OC3=CC(OC(C=C4)=CC=C4C[NH2+]CC5=CC=CC=C5)=CC(OC(C=C6)=CC=C6C[NH2+]CC7=CC=CC=C7)=C3)C=C2)=CC=CC=C1.C89=C(C=CC=C9)OCCOCCOCCOC(N=C(C=CC=C%10)C%10=N%11)=C%11OCCOCCOCCO8