2-[bis(1H-pyrrol-2-yl)methyl]-5-methyl-pyridine

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/C15H15N3/c1-11-6-7-14(18-10-11)15(12-4-2-8-16-12)13-5-3-9-17-13/h2-10,15-17H,1H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(nc1)C(c1ccc[nH]1)c1ccc[nH]1, and by the IUPAC name[cheminf_000107]: 2-[bis(1H-pyrrol-2-yl)methyl]-5-methylpyridine.

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-50036

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 124.0 (°C)
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:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

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

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

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