Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52562
Common Name:	2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
Systematic Name:	2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole
Synonyms:	2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole; 2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole; bisbenzimide [PubChem Synonyms]
Exact Mass:	452.2325 (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:	C27H28N6O
InChIKey:	PRDFBSVERLRRMY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	Phenylbenzimidazoles [C0000330]
ClassyFire direct parent:	Phenylbenzimidazoles [C0000330]
SMILES:	CCOc1ccc(cc1)c1nc2ccc(cc2[nH]1)c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
Studies:	Available studies(via PubChem CID)

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PubChem CID:	1464
CHEBI ID:	51232
HMDB ID:	HMDB0253196
MetaCyc ID:	CPD0-1939
Plant Metabolite Hub(Pmhub):	MS000022161

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