Metabolomics Structure Database

 
MW REGNO: 43042
Common Name:Pentamidine
Systematic Name:4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide
RefMet Name:Pentamidine
Synonyms: [PubChem Synonyms]
Exact Mass:
340.1899 (neutral)    Calculate m/z:
Formula:C19H24N4O2
InChIKey:XDRYMKDFEDOLFX-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenol ethers [C0002341]
ClassyFire subclass:Phenol ethers [C0002341]
ClassyFire direct parent:Aromatic homomonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:C(CCOc1ccc(cc1)C(=N)N)CCOc1ccc(cc1)C(=N)N
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 25  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 10  
van der Waals Molecular volume: 331.20 Å3 molecule-1  
Toplogical Polar Sufrace Area: 118.20 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 2  
logP: 3.45  
Molar Refractivity: 100.74  
Fraction sp3 Carbons: 0.26  
sp3 Carbons: 5  

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

  logo