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Substance Name: Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propen-1-yl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
RN: 63149-02-0
InChIKey: KCSSBAQVWVNGSY-UHFFFAOYSA-N

Molecular Formula

  • C26-H30-N2-O6-S4.C6-H15-N

Molecular Weight

  • 695.987
 
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Names and Synonyms

Synonym

  • EINECS 263-950-7

Systematic Names

  • Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propen-1-yl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfobutyl)-, hydroxide, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Hydrogen 2-(2-methyl-3-(3-(3-sulphonatobutyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium, compound with triethylamine (1:1)

Registry Numbers

CAS Registry Number

  • 63149-02-0

System Generated Number

  • 0063149020

Molecular Formulas

Molecular Formula

  • C26-H30-N2-O6-S4.C6-H15-N

Molecular Formula Fragments

  • C26-H30-N2-O6-S4
  • C6-H15-N
  • COMPONENT

Structure Descriptors

InChI

1S/C26H30N2O6S4.C6H15N/c1-18(16-25-27(14-12-19(2)37(29,30)31)21-8-4-6-10-23(21)35-25)17-26-28(15-13-20(3)38(32,33)34)22-9-5-7-11-24(22)36-26;1-4-7(5-2)6-3/h4-11,16-17,19-20H,12-15H2,1-3H3,(H-,29,30,31,32,33,34);4-6H2,1-3H3

InChIKey

KCSSBAQVWVNGSY-UHFFFAOYSA-N

Smiles

C[C@@H](S(=O)(=O)O)CCN1C(\Sc2ccccc12)=C/C(=C\c1[n+](c2c(s1)cccc2)CC[C@@H](C)S(=O)(=O)[O-])C.N(CC)(CC)CC