Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68006
Common Name:	Isometamidium chloride
Systematic Name:	3-[2-(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)iminohydrazino]benzamidine;chloride
RefMet Name:	Isometamidium chloride
Synonyms:	Samorin; Isometamidii chloridum [INN-Latin]; EINECS 251-926-9; Chlorure d'isometamidium [INN-French]; Cloruro de isometamidio [INN-Spanish] [PubChem Synonyms]
Exact Mass:	495.1938 (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:	C28H26ClN7
InChIKey:	QNZJTSGALAVCLH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Phenylquinolines [C0002348]
ClassyFire direct parent:	Phenylquinolines [C0002348]
SMILES:	CC[n+]1c2cc(ccc2c2ccc(cc2c1c1ccccc1)/N=N/Nc1cccc(c1)C(=N)N)N.[Cl-]
Studies:	Available studies (via RefMet name)

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PubChem CID:	92295
CHEBI ID:	6028
KEGG ID:	C11201

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