di-methyl viologen gly4 scaffold | SBID = 1319 | 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: 14.0
Number of H-Bond Acceptors: 26.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C54H73N17O13++++
M / g/mol: 1168.26352
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, dye, charged
  • Name: di-methyl viologen gly4 scaffold
  • Preferred Abbreviation: di-methyl viologen gly4 scaffold
  • IUPAC Name:
  • CAS:
  • CID: -461
  • InChiKey: RKHHSPSTVXRDKW-UHFFFAOYSA-R
  • InChi: InChI=1S/C54H69N17O13/c1-36(72)58-29-46(76)62-34-51(81)66-42(5-7-45(75)57-17-27-71-24-14-40(15-25-71)38-10-20-69(3)21-11-38)54(84)65-33-50(80)61-30-47(77)60-31-48(78)63-35-52(82)67-41(53(83)64-32-49(79)59-28-43(55)73)4-6-44(74)56-16-26-70-22-12-39(13-23-70)37-8-18-68(2)19-9-37/h8-15,18-25,41-42H,4-7,16-17,26-35H2,1-3H3,(H10-4,55,56,57,58,59,60,61,62,63,64,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84)/p+4
  • CanoSmiles: O=C(CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)C)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)CCC(=O)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(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O