5-Chloro-9-ethyl-5'-phenyl-3,3'-bis(3-sulfopropyl)oxacarbocyanine hydroxide inner salt, sodium salt

SpectraBase Compound ID	ITBJVWMlMy7
InChI	InChI=1S/C31H33ClN2O8S2.Na/c1-2-22(19-31-34(15-7-17-44(38,39)40)27-21-25(32)11-13-29(27)42-31)18-30-33(14-6-16-43(35,36)37)26-20-24(10-12-28(26)41-30)23-8-4-3-5-9-23;/h3-5,8-13,18-21,27,29H,2,6-7,14-17H2,1H3,(H-,35,36,37,38,39,40);/q;+1/p-1
InChIKey	GQHLJDDFUHSPLN-UHFFFAOYSA-M Google Search
Mol Weight	683.2 g/mol
Molecular Formula	C31H32ClN2NaO8S2
Exact Mass	682.11863 g/mol

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SpectraBase Spectrum ID	FfuVMojQs7J
Name	5-Chloro-9-ethyl-5'-phenyl-3,3'-bis(3-sulfopropyl)oxacarbocyanine hydroxide inner salt, sodium salt
Source of Sample	Aldrich
Catalog Number	392596
CAS Registry Number	67326-80-1
Classification	Schiff bases, azobenzenes, indicators & dyes
Copyright	Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C31H32ClN2NaO8S2
InChI	InChI=1S/C31H33ClN2O8S2.Na/c1-2-22(19-31-34(15-7-17-44(38,39)40)27-21-25(32)11-13-29(27)42-31)18-30-33(14-6-16-43(35,36)37)26-20-24(10-12-28(26)41-30)23-8-4-3-5-9-23;/h3-5,8-13,18-21,27,29H,2,6-7,14-17H2,1H3,(H-,35,36,37,38,39,40);/q;+1/p-1
InChIKey	GQHLJDDFUHSPLN-UHFFFAOYSA-M
Purity	Dye content ~85 %
Solvent	Nujol
Source of Spectrum	Sigma-Aldrich Co. LLC.
Synonyms	sodium 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(3-sulfonatopropyl)-3a,4-dihydro-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
Technique	Mull
Wiley ID	SIAL_FTIR_1_7624