Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C16H36N.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
SMILES CCCC[N+](CCCC)(CCCC)CCCC.[I-]
InChI Key DPKBAXPHAYBPRL-UHFFFAOYSA-M
Exact Mass 369.368 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DPKBAXPHAYBPRL-UHFFFAOYSA-M/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DPKBAXPHAYBPRL-UHFFFAOYSA-M/CHMO0000593
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:14:36.349572
MetadataModified 2024-09-23T09:25:32.120621
MetadataPublished 2024-07-17
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg60_ncl

number of scans : 8 scans

title : AJ_311-28-4_CDCl3_P

date : 20240618

starting time : 17.11 h

instrument : AVIII300

label : ACJ-21

id : 117867

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL24883 SureChEMBL
MolPort-000-692-457 MolPort
MCULE-5045350443 Mcule
CHEMBL1079248 ChEMBL
14877303 PubChem: Thomson Pharma
311-28-4 ACToR
95141 Brenda
481570 eMolecules
67553 PubChem
CB0187592 ChemicalBook
DTXSID30878092 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.