Amino{3-[(2R,3R)-2-(Methoxycarbonyl)-3-{[4-(1-Oxido-4-Pyridinyl)Benzoyl]Amino}Butyl]Phenyl}Methaniminium

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Properties Simple | Detailed

Formula C25H27N4O4+
IUPAC Name [amino-[3-[(2r,3r)-2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylidene]azanium
Molecular Mass 447.506 g·mol−1
Heat of Formation 3552.4 ± 16.7 kJ·mol−1
Dipole Moment 15.82 ± 1.08 D
Volume 478.95 Å 3
Surface Area 446.94 Å 2
HOMO Energy -7.71 ± 0.55 eV
LUMO Energy -3.31 ± eV
Point Group Symmetry C1
Synonyms
  • [amino-[3-[(2r,3r)-2-carbomethoxy-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylene]ammonium
  • [amino-[3-[(2r,3r)-2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyl]phenyl]methylene]ammonium
  • [amino-[3-[(2r,3r)-2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]carbonylamino]butyl]phenyl]methylidene]azanium
  • [amino-[3-[(2r,3r)-2-methoxycarbonyl-3-[[[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butyl]phenyl]methylene]ammonium
  • fxv
  • fxv673
  • methyl-3-(4'-n-oxopyridylphenoyl)-3-methyl-2-(m-amidinobenzyl)-propionate
InChIKey PFGVNLZDWRZPJW-OPAMFIHVSA-O
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