Mono-methyl viologen Gly4 scaffold | SBID = 1317 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 14.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C28H39N9O7++
M / g/mol: 613.66536
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, dye, cation, typical guest, charged
  • Name: Mono-methyl viologen Gly4 scaffold
  • Preferred Abbreviation: Mono-methyl viologen Gly4 scaffold
  • IUPAC Name:
  • CAS:
  • CID: -459
  • InChiKey: MPWPEFXWWATGQA-UHFFFAOYSA-P
  • InChi: InChI=1S/C28H37N9O7/c1-19(38)31-16-25(41)33-18-27(43)35-22(28(44)34-17-26(42)32-15-23(29)39)3-4-24(40)30-9-14-37-12-7-21(8-13-37)20-5-10-36(2)11-6-20/h5-8,10-13,22H,3-4,9,14-18H2,1-2H3,(H6-2,29,30,31,32,33,34,35,38,39,40,41,42,43,44)/p+2
  • CanoSmiles: O=C(CC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)CNC(=O)CNC(=O)C)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C
  • IsoSmiles: CC(NCC(NCC(N[C@@H](CCC(NCC[N+]1=CC=C(C2=CC=[N+](C)C=C2)C=C1)=O)C(NCC(NCC(N)=O)=O)=O)=O)=O)=O