RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200012
RefMet name	Dioctyldimonium
Systematic name	dimethyldioctylazanium
Synonyms	PubChem Synonyms
Exact mass	270.315527 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H40N	View other entries in RefMet with this formula
Molecular descriptors
Molfile	154703 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1
InChIKey	MELGLHXCBHKVJG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC[N+](C)(C)CCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Distribution of Dioctyldimonium in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dioctyldimonium
External Links
Pubchem CID	62582
ChEMBL DB	CHEMBL2366023
Drugbank DB	DB13970
Spectral data for Dioctyldimonium standards
MassBank(EU)	View MS spectra