2-[2-(4-Ethoxybenzyl)-5-Isothiocyanato-1H-Benzimidazol-1-Yl]-N,N-Diethylethanamine

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Properties Simple | Detailed

Formula C23H28N4OS
IUPAC Name 2-[2-[(4-ethoxyphenyl)methyl]-5-isothiocyanato-benzimidazol-1-ium-2-ylium-1-yl]-n,n-diethyl-ethanamine
Molecular Mass 408.560 g·mol−1
Heat of Formation 183.3 ± 16.7 kJ·mol−1
Dipole Moment 11.20 ± 1.08 D
Volume 506.14 Å 3
Surface Area 427.76 Å 2
HOMO Energy -8.36 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-benzimidazol-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-n,n-diethyl-5-isothiocyanato-
  • 2-(4-ethoxybenzyl)-1-diethylaminoethyl-5-isothiocyanatobenzimidazole
  • 2-[2-(4-ethoxybenzyl)-5-isothiocyanato-benzimidazol-1-yl]ethyl-diethyl-amine
  • 2-[2-[(4-ethoxyphenyl)methyl]-5-isothiocyanato-1-benzimidazolyl]-n,n-diethylethanamine
  • 2-[2-[(4-ethoxyphenyl)methyl]-5-isothiocyanato-benzimidazol-1-yl]-n,n-diethyl-ethanamine
  • 2-[2-[(4-ethoxyphenyl)methyl]-5-isothiocyanatobenzimidazol-1-yl]-n,n-diethylethanamine
  • bit alkylating agent
  • tocris-0516
CAS Number(s)
  • 85951-65-1
InChIKey QIIKEXXYYPDZHL-UHFFFAOYSA-N
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