Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52818
Common Name:	N-methyl-4-phenylpyridinium
Systematic Name:	1-methyl-4-phenylpyridinium
Synonyms:	1-Methyl-4-phenylpyridinium; Cyperquat; N-Methyl-4-phenylpyridine; N-Methyl-4-phenylpyridinium ion [PubChem Synonyms]
Exact Mass:	170.0970 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H12N
InChIKey:	FMGYKKMPNATWHP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Phenylpyridines [C0002317]
ClassyFire direct parent:	Phenylpyridines [C0002317]
SMILES:	C[n+]1ccc(cc1)c1ccccc1
Studies:	-

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External database links:

PubChem CID:	39484
CHEBI ID:	641
Plant Metabolite Hub(Pmhub):	MS000022227

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y