2-{(1E,3E)-4-[4-(Dimethylamino)Phenyl]-1,3-Butadien-1-Yl}-3-Propyl-1,3-Benzothiazol-3-Ium

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Formula C22H25N2S+
IUPAC Name n,n-dimethyl-4-[(1e,3e)-4-(3-propyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline
Molecular Mass 349.512 g·mol−1
Heat of Formation 3833.6 ± 16.7 kJ·mol−1
Dipole Moment 9.55 ± 1.08 D
Volume 406.22 Å 3
Surface Area 372.0 Å 2
HOMO Energy -7.68 ± 0.55 eV
LUMO Energy -2.21 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-(4-n,n-dimethylanilinyl)-1,3-butadienyl)-3-propyl-benzothiazolium
  • 2-(4-(4-n,n-dimethylanilinyl)-1,3-butadienyl)-3-propyl-benzothiazolium iodide
  • benzothiazolium, 2-(4-(4-(dimethylamino)phenyl)-1,3-butadienyl)-3-propyl-, (6r-(6alpha,7beta(z)))-
  • dabpb
  • dimethyl-[4-[(1e,3e)-4-(3-propyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]phenyl]amine
CAS Number(s)
  • 90832-31-8
InChIKey RPKJKIBAYCRMSF-UHFFFAOYSA-N
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