4-(2-{(1E,3Z)-3-[3,3-Dimethyl-1-(4-Sulfobutyl)-1,3-Dihydro-2H-Indol-2-Ylidene]-1-Propen-1-Yl}-3,3-Dimethyl-3H-Indolium-1-Yl)-1-Butanesulfonate

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Properties Simple | Detailed

Formula C31H40N2O6S2
IUPAC Name 4-[2-[(e,3z)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
Molecular Mass 600.789 g·mol−1
Heat of Formation -882.4 ± 16.7 kJ·mol−1
Dipole Moment 20.12 ± 1.08 D
Volume 712.01 Å 3
Surface Area 523.91 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -2.26 ± eV
Point Group Symmetry C1
Synonyms
  • 3h-indolium, 2-(3-(1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2h-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
  • 4-[2-[(e,3z)-3-[3,3-dimethyl-1-(4-sulfobutyl)-2-indolinylidene]prop-1-enyl]-3,3-dimethyl-1-indol-1-iumyl]butane-1-sulfonate
  • 4-[2-[(e,3z)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-indol-1-ium-1-yl]butane-1-sulfonate
  • 4-[2-[(e,3z)-3-[3,3-dimethyl-1-(4-sulfobutyl)indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-indol-1-ium-1-yl]butane-1-sulfonate
  • indomonocarbocyanine
CAS Number(s)
  • 50354-01-3
InChIKey ZXICIFDEGMIMJY-UHFFFAOYSA-N
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