C17H21Cl3FeN5

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/C17H21N5.3ClH.Fe/c1-21(2)17(22(3)4)20-16-11-6-5-10-15(16)19-13-14-9-7-8-12-18-14;;;;/h5-13H,1-4H3;3*1H;/q;;;;+3/p-3/b19-13+;;;;, and canonical SMILES descriptor[cheminf_000007]: CN(C(=Nc1ccccc1/N=C/c1ccccn1)N(C)C)C.Cl[Fe](Cl)Cl, and by the IUPAC name[cheminf_000107]: .

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-54005

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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)

CHMO:0001075 | elemental analysis (EA)

CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)

CHMO:0000158 | powder X-ray diffraction (PXD)

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