HXJ

2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Created:2014-07-11
Last modified:  2015-03-04

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Chemical Details

Formal Charge1
Atom Count74
Chiral Atom Count2
Bond Count73
Aromatic Bond Count0
2D diagram of HXJ

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Chemical Component Summary

Name2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Systematic Name (OpenEye OEToolkits)2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
FormulaC21 H44 N2 O6 P
Molecular Weight451.558
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O
SMILESCACTVS3.385CCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
SMILESOpenEye OEToolkits1.9.2CCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O
Canonical SMILESCACTVS3.385 CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
Canonical SMILESOpenEye OEToolkits1.9.2 CCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O
InChIInChI1.03 InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1
InChIKeyInChI1.03 XVUOEYGVFVFEDQ-FGXJKGHSSA-O

Related Resource References

Resource NameReference
PubChem 44293276