4-(Cyclohexylcarbonyl)-1-({[(2E)-2-[(Oxoammonio)Methylene]-1(2H)-Pyridinyl]Methoxy}Methyl)Pyridinium

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Properties Simple | Detailed

Formula C20H25N3O3++
IUPAC Name [(9r,13as,13bs)-13a-[(oxidoamino)methyl]-8,13b-dihydro-6h-dipyrido[1,3-d:1',2'-g][1,3,6]oxadiazepin-2-yl]-cyclohexyl-methanone
Molecular Mass 355.431 g·mol−1
Heat of Formation -93.3 ± 16.7 kJ·mol−1
Dipole Moment 7.06 ± 1.08 D
Volume 435.09 Å 3
Surface Area 334.13 Å 2
HOMO Energy -7.38 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2-hydroxyiminomethyl-1-pyridinio)-3-(4-cyclohexylcarbonyl-1-pyridinio)-2-oxapropane
  • [(e)-[1-[(4-cyclohexylcarbonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-2-ylidene]methyl]-oxo-azanium
  • [(e)-[1-[[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]methoxymethyl]-2-pyridylidene]methyl]-keto-ammonium
  • [(e)-[1-[[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]methoxymethyl]-2-pyridylidene]methyl]-oxo-ammonium
  • [(e)-[1-[[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-2-ylidene]methyl]-oxoazanium
  • [(e)-[1-[[4-(cyclohexyl-oxomethyl)-1-pyridin-1-iumyl]methoxymethyl]-2-pyridylidene]methyl]-oxoammonium
  • bdb 27
  • pyridinium, 1-(((4-(cyclohexylcarbonyl)pyridinio)methoxy)methyl)-2-((hydroxyimino)methyl)-
InChIKey VDXGTBZXMLRUAU-XMHGGMMESA-O
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