3H-Indolium, 2-[3-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-in...
C31H38N2O8S2
146368-13-0 Copyright (C) 2026 ACS
 43 46  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 42 43  2  0  0  0  0
M  CHG  2  25  -1  36   1
M  END
> <cas.rn>
146368-13-0

> <ca.index.name>
3H-Indolium, 2-[3-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt

> <molecular.formula>
C31H38N2O8S2

> <smiles.canonical>
O=C(O)CCCCCN1C2=CC=C(C=C2C(C1=CC=CC3=[N+](C=4C=CC(=CC4C3(C)C)S(=O)(=O)[O-])CC)(C)C)S(=O)(=O)O

> <molecular.weight>
630.78

> <pka.predicted>
-0.234±0.40    Most Acidic Temp: 25 °C

$$$$
