(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.

Bisphosphonates

Organic compounds

Organophosphorus compounds

Organic phosphonic acids and derivatives

Bisphosphonates

Calculated Property

kind Value Source
logP 3.02 ALOGPS
logS -3.6 ALOGPS
Water Solubility 1.14e-01 g/l ALOGPS
logP 2.77 ChemAxon
IUPAC Name [2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid ChemAxon
Traditional IUPAC Name 2-(dodecyldimethylphosphaniumyl)-1-phosphonoethylphosphonic acid ChemAxon
Molecular Weight 419.3906 ChemAxon
Monoisotopic Weight 419.188123484 ChemAxon
SMILES CCCCCCCCCCCC[P+](C)(C)CC(P(O)(O)=O)P(O)(O)=O ChemAxon
Molecular Formula C16H38O6P3 ChemAxon
InChI InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1 ChemAxon
InChIKey InChIKey=QCMHKGWUOSRYCF-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 115.06 ChemAxon
Refractivity 104.31 ChemAxon
Polarizability 43.69 ChemAxon
Rotatable Bond Count 15 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 1.15 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Geranylgeranyl pyrophosphate synthase : in Human