742

(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

Created: 2007-09-04
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count63
Chiral Atom Count0
Bond Count62
Aromatic Bond Count0
2D diagram of 742
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Chemical Component Summary

Name(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
Systematic Name (OpenEye OEToolkits)2,2-diphosphonoethyl-dodecyl-dimethyl-phosphanium
FormulaC16 H38 O6 P3
Molecular Weight419.391
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)(O)O
SMILESCACTVS3.341CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
Canonical SMILESCACTVS3.341 CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI1.03 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
InChIKeyInChI1.03 QCMHKGWUOSRYCF-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank IDDB07221 
Name(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
Groups experimental
Synonyms(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

Drug Targets

NameTarget SequencePharmacological ActionActions
Geranylgeranyl pyrophosphate synthaseMEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIII...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 24836815