Dataset

C16H24N2OSSi

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/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3, and canonical SMILES descriptor[cheminf_000007]: Nc1cccc(c1)c1nc(c(s1)C)OSi(C)C, 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-34515

  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:0000630 | infrared absorption spectroscopy (IR)

    CHMO:0000470 | mass spectrometry (MS)

  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/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3
SMILES Cc1sc(-c2cccc(N)c2)nc1O[Si](C)(C)C(C)(C)C
InChI Key YNHIWFKKHYDXNW-UHFFFAOYSA-N
Molecular Formula C16H24N2OSSi
Exact Mass 320.534 g/mol

Data and Resources

Related Resources

Metadata Information

Field Value
DOI
License URL
Source
Version
Author Zacher, Henrike, Täuscher, Eric
Maintainer chemotion-repository
Language en
MetadataCreated 2023-11-12T03:02:54.905805
MetadataModified 2023-11-12T03:02:54.905809
MetadataPublished
Field Value
Measurement Technique
Measurement Variables