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Substance Name: Xanthylium, 3,6-bis(diethylamino)-9-(2-(methoxycarbonyl)phenyl)-, 1,1,1-trifluoromethanesulfonate (1:1)
RN: 120611-30-5
InChIKey: KABJMPJQVWOWPA-UHFFFAOYSA-M

Classification Code

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

Molecular Formula

  • C29-H33-N2-O3.C-F3-O3-S

Molecular Weight

  • 606.6587
 
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Names and Synonyms

Synonym

  • N,N-Diethyl-6-(diethylamino)-9-(2-(methoxycarbonyl)phenyl)-3H-xanthene-3-ylideneammonium trifluoromethanesulfonate

Systematic Names

  • Xanthylium, 3,6-bis(diethylamino)-9-(2-(methoxycarbonyl)phenyl)-, 1,1,1-trifluoromethanesulfonate (1:1)
  • Xanthylium, 3,6-bis(diethylamino)-9-(2-(methoxycarbonyl)phenyl)-, salt with trifluoromethanesulfonic acid (1:1)

Registry Numbers

CAS Registry Number

  • 120611-30-5

System Generated Number

  • 0120611305

Molecular Formulas

Molecular Formula

  • C29-H33-N2-O3.C-F3-O3-S

Molecular Formula Fragments

  • C-F3-O3-S
  • C29-H33-N2-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C29H33N2O3.CHF3O3S/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;2-1(3,4)8(5,6)7/h10-19H,6-9H2,1-5H3;(H,5,6,7)/q+1;/p-1

InChIKey

KABJMPJQVWOWPA-UHFFFAOYSA-M

Smiles

c1(c2c(c/c(=[N+](\CC)CC)cc2)oc2c1ccc(c2)N(CC)CC)c1c(C(=O)OC)cccc1.S(=O)(=O)(C(F)(F)F)[O-]