H86

3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium

Created: 2007-08-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count69
Chiral Atom Count0
Bond Count70
Aromatic Bond Count13
2D diagram of H86
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Chemical Component Summary

Name3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
Systematic Name (OpenEye OEToolkits)[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid
FormulaC23 H34 F2 N O7 P2
Molecular Weight536.463
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cc(cc(OCCCCCCCCCC)c1)c2cc(F)cc(F)c2
SMILESCACTVS3.341CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F
Canonical SMILESCACTVS3.341 CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F
InChIInChI1.03 InChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32)/p+1
InChIKeyInChI1.03 JONDYIHZOFRLBH-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 24836814