HLO

1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM

Created:2007-01-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge2
Atom Count41
Chiral Atom Count0
Bond Count42
Aromatic Bond Count12
2D diagram of HLO

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Chemical Component Summary

Name1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
Systematic Name (OpenEye OEToolkits)1-[[2,4-bis[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
FormulaC15 H17 N5 O4
Molecular Weight331.327
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O
SMILESCACTVS3.341NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2C=NO)cc1
SMILESOpenEye OEToolkits1.5.0c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO
Canonical SMILESCACTVS3.341 NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O)\C=N\O
InChIInChI1.03 InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
InChIKeyInChI1.03 SODKCPHRJDOHMI-UHFFFAOYSA-P

Related Resource References

Resource NameReference
PubChem 139031161, 108049, 135398751, 135889861, 135520674, 101601748, 135752462, 16214796, 6849545, 6308540, 52947981, 138397604, 135666470
ChEMBL CHEMBL1233344