Description
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/C22H19N/c1-2-4-20-19(3-1)21-17-11-9-15-5-7-16(8-6-15)10-12-18(14-13-17)22(21)23-20/h1-8,13-14,23H,9-12H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)c1c3CCc4ccc(CCc(c1[nH]2)cc3)cc4, and by the IUPAC name[cheminf_000107]: 9-azapentacyclo[9.8.2.214,17.02,10.03,8]tricosa-1,3,5,7,10,14,16,20,22-nonaene.
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-64703
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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
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
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C22H19N/c1-2-4-20-19(3-1)21-17-11-9-15-5-7-16(8-6-15)10-12-18(14-13-17)22(21)23-20/h1-8,13-14,23H,9-12H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)c1c3CCc4ccc(CCc(c1[nH]2)cc3)cc4, and by the IUPAC name[cheminf_000107]: 9-azapentacyclo[9.8.2.214,17.02,10.03,8]tricosa-1,3,5,7,10,14,16,20,22-nonaene.
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-64703
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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
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
| Date made available | 2026 |
|---|---|
| Publisher | Chemotion Repository |