Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57937
Common Name:	Auramine
Systematic Name:	4,4'-carbonimidoylbis(N,N-dimethylaniline)
Synonyms:	4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline); 4,4'-Dimethylaminobenzophenonimide; Apyonine auramine base; Auramine (free base); Bis(p-dimethylaminophenyl)methyleneimine; Brilliant Oil Yellow; Tetramethyl-p-diamino-imido-benzophenone; Yellow pyoctanine [PubChem Synonyms]
Exact Mass:	267.1735 (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:	C17H21N3
InChIKey:	JPIYZTWMUGTEHX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
SMILES:	CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10298
CHEBI ID:	51874
HMDB ID:	HMDB0248724
EPA CompTox DB:	DTXCID5023821
Plant Metabolite Hub(Pmhub):	MS000027002

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