Dataset

copper(1+);1,1,3,3-tetramethyl-2-quinolin-8-ylguanidine;hexafluorophosphate

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/2C14H18N4.Cu.F6P/c21-17(2)14(18(3)4)16-12-9-5-7-11-8-6-10-15-13(11)12;;1-7(2,3,4,5)6/h25-10H,1-4H3;;/q;;+1;-1, and canonical SMILES descriptor[cheminf_000007]: FP-(F)(F)(F)F.CN(C(=Nc1cccc2c1nccc2)N(C)C)C.CN(C(=Nc1cccc2c1nccc2)N(C)C)C.[Cu+], and by the IUPAC name[cheminf_000107]: copper(1+);1,1,3,3-tetramethyl-2-quinolin-8-ylguanidine;hexafluorophosphate.

  The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

  The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39582

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 
  Boiling point descriptor[CHEMINF_000257]: 
  Refractive index descriptor[CHEMINF_000253]:

  The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

    CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

    CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

    CHMO:0000025 | cyclic voltammetry (CV)

  The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

  Used ontologies:
  CHEBI - Chemical Entities of Biological Interest
  CHEMINF - chemical information ontology (information entities about chemical entities)
  CHMO - Chemical Methods Ontology
  OBI - Ontology for Biomedical Investigations

Chemical Info

molecular Image
InChI InChI=1S/2C14H18N4.Cu.F6P/c2*1-17(2)14(18(3)4)16-12-9-5-7-11-8-6-10-15-13(11)12;;1-7(2,3,4,5)6/h2*5-10H,1-4H3;;/q;;+1;-1
SMILES CN(C)C(=Nc1cccc2cccnc12)N(C)C.CN(C)C(=Nc1cccc2cccnc12)N(C)C.F[P-](F)(F)(F)(F)F.[Cu+]
InChI Key UVLHGRADYISRGZ-UHFFFAOYSA-N
Molecular Formula C28H36CuF6N8P

Data and Resources

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Metadata Information

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Author Dorn, Alrik , Fischer, Tillmann G., Zeitler, Kirsten
Maintainer chemotion-repository
Language en
MetadataCreated 2024-03-16T10:04:53.092079
MetadataModified 2024-03-16T10:04:53.092087
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