di-methyl viologen gly6 scaffold | SBID = 1320 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 4.0
Number of H-Bond Donors: 9.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H58N12O8++++
M / g/mol: 883.006920000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, dye, charged
  • Name: di-methyl viologen gly6 scaffold
  • Preferred Abbreviation: di-methyl viologen gly6 scaffold
  • IUPAC Name:
  • CAS:
  • CID: -462
  • InChiKey: XIAYARMRWCSHIL-UHFFFAOYSA-R
  • InChi: InChI=1S/C44H54N12O8/c1-31(57)48-29-41(61)51-37(5-7-40(60)47-17-27-56-24-14-35(15-25-56)33-10-20-54(3)21-11-33)44(64)50-30-42(62)52-36(43(63)49-28-38(45)58)4-6-39(59)46-16-26-55-22-12-34(13-23-55)32-8-18-53(2)19-9-32/h8-15,18-25,36-37H,4-7,16-17,26-30H2,1-3H3,(H5-4,45,46,47,48,49,50,51,52,57,58,59,60,61,62,63,64)/p+4
  • CanoSmiles: O=C(CC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C)NC(=O)CNC(=O)C)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C
  • IsoSmiles: CC(NCC(N[C@@H](CCC(NCC[N+]1=CC=C(C2=CC=[N+](C)C=C2)C=C1)=O)C(NCC(N[C@@H](CCC(NCC[N+]3=CC=C(C4=CC=[N+](C)C=C4)C=C3)=O)C(NCC(N)=O)=O)=O)=O)=O)=O