Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67632
Common Name:	Benzyl Viologen
Systematic Name:	1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
RefMet Name:	Benzyl Viologen
Synonyms:	1,1'-Bis(phenylmethyl)-4,4'-bipyridinium; 4,4'-Bipyridinium, 1,1'-bis(phenylmethyl)-; C00915; AC1L23BQ [PubChem Synonyms]
Exact Mass:	338.1783 (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:	C24H22N2
InChIKey:	LUAZZOXZPVVGSO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Bipyridines and oligopyridines
ClassyFire direct parent:	Bipyridines and oligopyridines
SMILES:	c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14196
CHEBI ID:	3056
KEGG ID:	C00915
Plant Metabolite Hub(Pmhub):	MS000017021

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.