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Substance Name: Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, 2(or 5)-dodecyl-5(or 2)-(sulfophenoxy)benzenesulfonate (2:1)
RN: 108512-51-2
InChIKey: CQKOQIKGJPFIRW-UHFFFAOYSA-N

Classification Code

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

Molecular Formula

  • C27-H29-N2-O3.1/2C24-H32-O7-S2

Molecular Weight

  • 1357.73
 
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Names and Synonyms

  • Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, 2(or 5)-dodecyl-5(or 2)-(sulfophenoxy)benzenesulfonate (2:1)
  • Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, salt with 2(or 5)-dodecyl-5(or 2)-(sulfophenoxy)benzenesulfonic acid (2:1)

Registry Numbers

CAS Registry Number

  • 108512-51-2

System Generated Number

  • 0108512512

Molecular Formulas

Molecular Formula

  • C27-H29-N2-O3.1/2C24-H32-O7-S2

Molecular Formula Fragments

  • C24-H32-O7-S2
  • C27-H29-N2-O3
  • COMPONENT

Structure Descriptors

InChI

1S/2C27H29N2O3.C24H34O7S2/c2*1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-21(19-24(20)33(28,29)30)31-22-15-12-13-16-23(22)32(25,26)27/h2*8-15,28-29H,6-7H2,1-5H3;12-13,15-19H,2-11,14H2,1H3,(H,25,26,27)(H,28,29,30)/q2*+1;

InChIKey

CQKOQIKGJPFIRW-UHFFFAOYSA-N

Smiles

c1(c(CCCCCCCCCCCC)ccc(Oc2c(S(=O)(=O)O)cccc2)c1)S(=O)(=O)O.c1(c2cc(c(cc2[o+]c2cc(c(cc12)C)NCC)NCC)C)c1c(cccc1)C(=O)OC.c1(c2cc(c(cc2[o+]c2cc(c(cc12)C)NCC)NCC)C)c1c(cccc1)C(=O)OC