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Substance Name: EINECS 279-460-1
RN: 80410-35-1
InChIKey: UKUNGSOUKVCCDC-XIGPADKCSA-K

Molecular Formula

  • C86-H110-Fe-N30-O10-S2.3C3-H6-O3.H

Molecular Weight

  • 2115.2321
 
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Names and Synonyms

Results Name

  • EINECS 279-460-1

Synonym

  • EINECS 279-460-1

Systematic Name

  • Ferrate(1-), (3-((3-((4-((3-((4,6-bis((3-(diethylamino)propyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-2,5-dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)-4-hydroxybenzenesulfonamidato(2-))(3-((5-((4-((3-((4,6-bis((3-(diethylamino)propyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-2,5-dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)-4-hydroxybenzenesulfonamidato(2-))-, hydrogen, tris(2-hydroxyprop

Registry Numbers

CAS Registry Number

  • 80410-35-1

System Generated Number

  • 0080410351

Molecular Formulas

Molecular Formula

  • C86-H110-Fe-N30-O10-S2.3C3-H6-O3.H

Molecular Formula Fragments

  • C3-H6-O3
  • C86-H110-Fe-N30-O10-S2
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/2C43H57N15O5S.3C3H6O3.Fe/c1-7-57(8-2)22-12-20-45-41-48-42(46-21-13-23-58(9-3)10-4)50-43(49-41)47-30-14-11-15-31(26-30)51-53-34-24-29(6)35(25-28(34)5)54-56-39-38(60)19-17-33(40(39)61)52-55-36-27-32(64(44,62)63)16-18-37(36)59;1-7-57(8-2)20-12-18-45-41-48-42(46-19-13-21-58(9-3)10-4)50-43(49-41)47-30-14-11-15-31(24-30)51-52-33-22-29(6)34(23-28(33)5)53-55-36-26-37(40(61)27-39(36)60)56-54-35-25-32(64(44,62)63)16-17-38(35)59;3*1-2(4)3(5)6;/h11,14-19,24-27,59-61H,7-10,12-13,20-23H2,1-6H3,(H2,44,62,63)(H3,45,46,47,48,49,50);11,14-17,22-27,59-61H,7-10,12-13,18-21H2,1-6H3,(H2,44,62,63)(H3,45,46,47,48,49,50);3*2,4H,1H3,(H,5,6);/q;;;;;+3/p-3/b53-51+,55-52+,56-54+;52-51+,55-53+,56-54+;;;;

InChIKey

UKUNGSOUKVCCDC-XIGPADKCSA-K

Smiles

CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2cccc(c2)N=Nc3cc(C)c(cc3C)N=Nc4cc(N=Nc5cc(ccc5O)S(=O)(=O)N)c6O[Fe-]7(Oc8ccc(cc8N=Nc9ccc(O)c(N=Nc%10cc(C)c(cc%10C)N=Nc%11cccc(Nc%12nc(NCCCN(CC)CC)nc(NCCCN(CC)CC)n%12)c%11)c9O7)S(=O)(=O)N)Oc4c6)n1.CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O