BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Cetyl-trimethyl-ammonium

Cetyl-trimethyl-ammonium bmse000717 - Data

Cetyl-trimethyl-ammonium synonyms

Cetyl-trimethyl-ammonium; trimethylhexadecylammonium ion; Cetrimonium (DCF); Hexadecyltrimethylammonium; N,N,N-trimethylhexadecan-1-aminium; N,N,N-Trimethyl-1-hexadecanaminium; Cetrimonium; Hexadecyltrimethylammonium ion; Cetyltrimethylammonium cation; Trimethylhexadecylammonium; cetyltrimethylammonium

Wikipedia:

Graphical representations:

cetyl-trimethyl-ammonium image

View large 3D structure

Molecular Formula: C19 H42 N +

Natural Isotopic Abundance Mass: 284.54348

Mono-Isotopic Molecular Masses:

  • C12N14: 284.3317253534
  • C13N14: 303.3954672716
  • C12N15: 285.3287602466
  • C13N15: 304.3925021648

InChI String: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

canonical and isomeric SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
hexadecyl(trimethyl)azanium

PUBCHEM iupac TRADITIONAL NAME
cetyl(trimethyl)ammonium

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
hexadecyl(trimethyl)ammonium

PubChem Substance (SID):   111677849   11490972   37916646
PubChem Compound (CID):   2681
KEGG: Compound ID   D07664
CAS Registry IDs:   6899-10-1
PDB Chemical Component   16A
Miscellaneous Databases and IDs:   ChEBI CHEBI:39561   ChemSpider 13888082   NMRShiftDB 20097206

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773