Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43718
Common Name:	Dimethindene
Systematic Name:	dimethyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.1939 (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:	C20H24N2
InChIKey:	MVMQESMQSYOVGV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indenes and isoindenes
ClassyFire subclass:	Indenes and isoindenes
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(c1ccccn1)C1=C(CCN(C)C)Cc2ccccc12
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	21855
CHEBI ID:	126443
HMDB ID:	HMDB0015691
Chemspider ID:	20541
EPA CompTox DB:	DTXCID002942

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.