J-113,397

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Properties Simple | Detailed

Formula C24H37N3O2
IUPAC Name 1-[(1s,3r,4r)-1-(cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidyl]-3-ethyl-benzimidazole-1,3-diium-2-one
Molecular Mass 399.569 g·mol−1
Heat of Formation -377.5 ± 16.7 kJ·mol−1
Dipole Moment 2.45 ± 1.08 D
Volume 520.61 Å 3
Surface Area 412.63 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3r,4r)-1-(cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidinyl]-3-ethyl-2-benzimidazolone
  • 1-[(3r,4r)-1-(cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidyl]-3-ethyl-benzimidazol-2-one
  • 1-[(3r,4r)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethyl-benzimidazol-2-one
  • 1-[(3r,4r)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
  • 1-[(3r,4r)-1-(cyclooctylmethyl)-3-methylol-4-piperidyl]-3-ethyl-benzimidazol-2-one
  • j113397
InChIKey MBGVUMXBUGIIBQ-LEWJYISDSA-N
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