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Substance Name: Hematohemin IX
RN: 15632-20-9
InChIKey: UQHUJMUVNUXJFL-UDHHKLSBSA-K

Molecular Formula

  • C34-H34-Cl-Fe-N4-O6.2H

Molecular Weight

  • 687.9784
 
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Names and Synonyms

Name of Substance

  • Hematohemin IX

Systematic Name

  • Ferrate(2-), (7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)chloro-, dihydrogen, (SP-5-13)-

Registry Numbers

CAS Registry Number

  • 15632-20-9

System Generated Number

  • 0015632209

Molecular Formulas

Molecular Formula

  • C34-H34-Cl-Fe-N4-O6.2H

Molecular Formula Fragments

  • C34-H34-Cl-Fe-N4-O6
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C34H38N4O6.ClH.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,39-40H,7-10H2,1-6H3,(H4,35,36,37,38,41,42,43,44);1H;/q;;+3/p-3/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;

InChIKey

UQHUJMUVNUXJFL-UDHHKLSBSA-K

Smiles

[H+].[H+].Cc1/c/2c/c3n/c(c\c4c(c(c([n-]4)/cc/5\nc(/cc(/c1CCC(=O)[O-])\[n-]2)C(=C5C)CCC(=O)[O-])C)C(C)O)/C(=C3C(C)O)C.[Cl-].[Fe+3]