Benzothiazolium, 2-[2-[[3-(2-hydroxyethyl)-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-methyl-3-[3-(sulfooxy)butyl]-, inner salt

CAS Registry Number®

117898-57-4

CAS Name

Benzothiazolium, 2-[2-[[3-(2-hydroxyethyl)-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-methyl-3-[3-(sulfooxy)butyl]-, inner salt

Molecular Formula

C27H32N2O5S3

Cite this Page

Benzothiazolium, 2-[2-[[3-(2-hydroxyethyl)-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-methyl-3-[3-(sulfooxy)butyl]-, inner salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117898-57-4 (retrieved 2024-12-04) (CAS RN: 117898-57-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H32N2O5S3/c1-5-21(17-27-29(12-13-30)23-15-19(3)7-9-25(23)36-27)16-26-28(11-10-20(4)34-37(31,32)33)22-14-18(2)6-8-24(22)35-26/h6-9,14-17,20,30H,5,10-13H2,1-4H3

InChIKey

InChIKey=QWEQQXGXNYBLNT-UHFFFAOYSA-N

SMILES

C(CC(OS(=O)(=O)[O-])C)[N+]=1C=2C(SC1C=C(C=C3N(CCO)C=4C(S3)=CC=C(C)C4)CC)=CC=C(C)C2

Canonical SMILES

O=S(=O)([O-])OC(C)CC[N+]1=C(SC=2C=CC(=CC21)C)C=C(C=C3SC4=CC=C(C=C4N3CCO)C)CC

Other Names for this Substance

  • Benzothiazolium, 2-[2-[[3-(2-hydroxyethyl)-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-methyl-3-[3-(sulfooxy)butyl]-, inner salt
  • 3-(3-Hydroxybutyl)-2-[2-[[3-(2-hydroxyethyl)-5-methyl-2-benzothiazolinylidene]methyl]-1-butenyl]-5-methylbenzothiazolium hydroxide, hydrogen sulfate, inner salt
  • Benzothiazolium, 2-[2-[[3-(2-hydroxyethyl)-5-methyl-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-5-methyl-3-[3-(sulfooxy)butyl]-, inner salt

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