RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029630
RefMet name	Isometamidium chloride
Systematic name	3-[2-(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)iminohydrazino]benzamidine;chloride
Synonyms	PubChem Synonyms
Exact mass	495.193822 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C28H26ClN7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68006 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30 )31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H
InChIKey	QNZJTSGALAVCLH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[n+]1c2cc(ccc2c2ccc(cc2c1c1ccccc1)/N=N/Nc1cccc(c1)C(=N)N)N.[Cl-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Quinolines
Sub Class	Phenylquinolines
Distribution of Isometamidium chloride in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Isometamidium chloride
External Links
Pubchem CID	92295
ChEBI ID	6028
KEGG ID	C11201
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)