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Substance Name: Benzoxazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
RN: 92771-38-5
InChIKey: WBEYWDOEKGGXFF-UHFFFAOYSA-N

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C27-H30-Cl2-N2-O8-S2.C6-H15-N

Molecular Weight

  • 746.769
 
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Names and Synonyms

Synonym

  • EINECS 296-554-8

Systematic Names

  • Benzoxazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Benzoxazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
  • Hydrogen 5-chloro-2-(2-((5-chloro-3-(4-sulphonatobutyl)-3H-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(4-sulphonatobutyl)benzoxazolium, compound with triethylamine (1:1)

Registry Numbers

CAS Registry Number

  • 92771-38-5

System Generated Number

  • 0092771385

Molecular Formulas

Molecular Formula

  • C27-H30-Cl2-N2-O8-S2.C6-H15-N

Molecular Formula Fragments

  • C27-H30-Cl2-N2-O8-S2
  • C6-H15-N
  • COMPONENT

Structure Descriptors

InChI

1S/C27H30Cl2N2O8S2.C6H15N/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;1-4-7(5-2)6-3/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);4-6H2,1-3H3

InChIKey

WBEYWDOEKGGXFF-UHFFFAOYSA-N

Smiles

N(CC)(CC)CC.o1c([n+](c2c1ccc(c2)Cl)CCCCS(=O)(=O)[O-])\C=C(\CC)\C=C1/Oc2c(N1CCCCS(=O)(=O)O)cc(cc2)Cl