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Substance Name: Calcion
RN: 3810-39-7
InChIKey: JCVAGGLLUIBFSY-AVFBLTQQSA-H

Molecular Formula

  • C30-H20-N4-O22-S6.6Na

Molecular Weight

  • 1112.7826
 
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Names and Synonyms

Name of Substance

  • Calcion

Synonyms

  • Calcichrome
  • Calcion
  • Calcion IREA
  • EINECS 223-283-4
  • NSC 141149

Systematic Names

  • 2,7-Naphthalenedisulfonic acid, 5-((1,8-dihydroxy-3,6-disulfo-2-naphthalenyl)azo)-4-hydroxy-3-((8-hydroxy-3,6-disulfo-1-naphthalenyl)azo)-, hexasodium salt
  • 2,7-Naphthalenedisulfonic acid, 5-(2-(1,8-dihydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-4-hydroxy-3-(2-(8-hydroxy-3,6-disulfo-1-naphthalenyl)diazenyl)-, sodium salt (1:6)
  • Sodium 5-((1,8-dihydroxy-3,6-disulphonaphthalen-2-yl)azo)-4-hydroxy-3((8-hydroxy-3,6-disulphonaphthalen-1-yl)azo)naphthalene-2,7-disulphonate

Registry Numbers

CAS Registry Number

  • 3810-39-7

Other Registry Number

  • 879649-04-4

System Generated Number

  • 0003810397

Molecular Formulas

Molecular Formula

  • C30-H20-N4-O22-S6.6Na

Molecular Formula Fragments

  • C30-H20-N4-O22-S6
  • COMPONENT
  • Na

Structure Descriptors

InChI

InChI=1S/C30H20N4O22S6.6Na/c35-20-9-16(59(45,46)47)2-11-1-14(57(39,40)41)7-18(24(11)20)31-33-27-22(61(51,52)53)5-12-3-15(58(42,43)44)8-19(25(12)29(27)37)32-34-28-23(62(54,55)56)6-13-4-17(60(48,49)50)10-21(36)26(13)30(28)38;;;;;;/h1-10,35-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;/q;6*+1/p-6/b33-31+,34-32+;;;;;;

InChIKey

JCVAGGLLUIBFSY-AVFBLTQQSA-H

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2cc(c(\N=N\c3cc(cc4cc(c(\N=N\c5cc(cc6cc(cc(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-])c(O)c34)S(=O)(=O)[O-])S(=O)(=O)[O-])c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]