Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C40H52ClN2.HI/c1-28(2)24-26-42-34-18-11-9-16-32(34)39(5,6)36(42)22-20-30-14-13-15-31(38(30)41)21-23-37-40(7,8)33-17-10-12-19-35(33)43(37)27-25-29(3)4;/h9-12,16-23,28-29H,13-15,24-27H2,1-8H3;1H/q+1;/p-1
SMILES CC(CCN1c2ccccc2C(/C/1=C\C=C\1/CCCC(=C1Cl)/C=C/C1=[N+](CCC(C)C)c2c(C1(C)C)cccc2)(C)C)C.[I-]
InChI Key ILXNAEHMTRQPBH-UHFFFAOYSA-M
Molecular Formula C40H52ClIN2
Exact Mass 723.212 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILXNAEHMTRQPBH-UHFFFAOYSA-M/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ILXNAEHMTRQPBH-UHFFFAOYSA-M/CHMO0000595
Version
Author Alex Braun
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-11-12
Related Molecule
  • (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-methylbutyl)indole;iodide
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139593340 PubChem
    The data in this table is sourced from UniChem at EBI.