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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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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
Molecular Formula: C19 H42 N +
Natural Isotopic Abundance Mass: 284.54348
Mono-Isotopic Molecular Masses:
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
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