tri-methyl viologen scaffold | SBID = 1321 | 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: 6.0
Number of H-Bond Donors: 20.0
Number of H-Bond Acceptors: 38.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C80H107N25O19++++++
M / g/mol: 1722.86168
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, dye, charged
  • Name: tri-methyl viologen scaffold
  • Preferred Abbreviation: tri-methyl viologen scaffold
  • IUPAC Name:
  • CAS:
  • CID: -463
  • InChiKey: IIMQHBXVXGCFFU-UHFFFAOYSA-T
  • InChi: InChI=1S/C80H101N25O19/c1-53(106)85-42-67(111)91-50-75(119)97-61(6-9-65(109)83-24-39-104-34-19-58(20-35-104)55-13-28-101(3)29-14-55)79(123)95-48-73(117)89-43-68(112)88-46-71(115)93-52-77(121)99-62(7-10-66(110)84-25-40-105-36-21-59(22-37-105)56-15-30-102(4)31-16-56)80(124)96-49-74(118)90-44-69(113)87-45-70(114)92-51-76(120)98-60(78(122)94-47-72(116)86-41-63(81)107)5-8-64(108)82-23-38-103-32-17-57(18-33-103)54-11-26-100(2)27-12-54/h11-22,26-37,60-62H,5-10,23-25,38-52H2,1-4H3,(H14-6,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124)/p+6
  • CanoSmiles: O=C(CC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)C)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)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(NCC(NCC(N[C@@H](CCC(NCC[N+]3=CC=C(C4=CC=[N+](C)C=C4)C=C3)=O)C(NCC(NCC(NCC(NCC(N[C@@H](CCC(NCC[N+]5=CC=C(C6=CC=[N+](C)C=C6)C=C5)=O)C(NCC(NCC(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O