Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63702
Common Name:	4-[4-(dimethylamino)styryl]-N-methylpyridinium iodide
Systematic Name:	4-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide
Synonyms:	4-[4-(dimethylamino)styryl]-1-methylpyridinium iodide; 4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide [PubChem Synonyms]
Exact Mass:	366.0593 (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:	C16H19IN2
InChIKey:	UJNFDSOJKNOBIA-UHFFFAOYSA-M
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Styrenes
ClassyFire direct parent:	Styrenes
SMILES:	CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.[I-]
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5333955
CHEBI ID:	65133

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.