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Substance Name: Trihydrogen tris((4-((4-(diethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium), aluminium salt
RN: 84473-87-0
InChIKey: CSEMIDIQBCQSAI-UHFFFAOYSA-N

Molecular Formula

  • C43-H49-N3-O6-S2.1/3Al

Molecular Weight

  • 2331.0033
 
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Names and Synonyms

Synonym

  • EINECS 282-942-4

Systematic Name

  • Trihydrogen tris((4-((4-(diethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium), aluminium salt

Registry Numbers

CAS Registry Number

  • 84473-87-0

System Generated Number

  • 0084473870

Molecular Formulas

Molecular Formula

  • C43-H49-N3-O6-S2.1/3Al

Molecular Formula Fragments

  • Al
  • C43-H49-N3-O6-S2
  • COMPONENT

Structure Descriptors

InChI

1S/3C43H49N3O6S2.Al/c3*1-7-44(8-2)36-19-17-35(18-20-36)43(41-23-21-37(25-31(41)5)45(9-3)29-33-13-11-15-39(27-33)53(47,48)49)42-24-22-38(26-32(42)6)46(10-4)30-34-14-12-16-40(28-34)54(50,51)52;/h3*11-28H,7-10,29-30H2,1-6H3,(H-,47,48,49,50,51,52);/q;;;+3

InChIKey

CSEMIDIQBCQSAI-UHFFFAOYSA-N

Smiles

[Al+3].CCN(CC)c1ccc(cc1)\C(=C/2\C=C\C(=[N+](/CC)\Cc3cccc(c3)S(=O)(=O)[O-])\C=C2C)\c4ccc(cc4C)N(CC)Cc5cccc(c5)S(=O)(=O)O.CCN(CC)c6ccc(cc6)\C(=C/7\C=C\C(=[N+](/CC)\Cc8cccc(c8)S(=O)(=O)[O-])\C=C7C)\c9ccc(cc9C)N(CC)Cc%10cccc(c%10)S(=O)(=O)O.CCN(CC)c%11ccc(cc%11)\C(=C/%12\C=C\C(=[N+](/CC)\Cc%13cccc(c%13)S(=O)(=O)[O-])\C=C%12C)\c%14ccc(cc%14C)N(CC)Cc%15cccc(c%15)S(=O)(=O)O