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2-[2-[3-(Carboxymethyl)-5-methyl-2(3H)-benzothiazolylidenemethyl]-1-butenyl]-3-ethyl-5-methylbenzothiazolium hydroxide inner salt

View entire compound with spectra: 2 NMR, and 1 FTIR

2-[2-[3-(Carboxymethyl)-5-methyl-2(3H)-benzothiazolylidenemethyl]-1-butenyl]-3-ethyl-5-methylbenzothiazolium hydroxide inner salt
SpectraBase Compound ID CDxETMPhsDD
InChI InChI=1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3
InChIKey FRMNAFRWMAEMRV-UHFFFAOYSA-N
Mol Weight 450.62 g/mol
Molecular Formula C25H26N2O2S2
Exact Mass 450.14357 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID KsrtvSU3DRI
Name 2-[2-[3-(Carboxymethyl)-5-methyl-2(3H)-benzothiazolylidenemethyl]-1-butenyl]-3-ethyl-5-methylbenzothiazolium hydroxide inner salt
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 386227
CAS Registry Number 52749-17-4
Copyright Copyright © 2021-2025 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H26N2O2S2
InChI 1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3
InChIKey FRMNAFRWMAEMRV-UHFFFAOYSA-N
Observed nucleus 13C
Purity Dye content ~90 %
Solvent DMSO-d6
Source of Spectrum Sigma-Aldrich Co. LLC.
Wiley ID SIAL_13CNMR_008414