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Substance Name: Pemptohemin
RN: 78694-17-4
InChIKey: JEASWHXHXYGGIC-AYZKVYPKSA-K

Note

  • Modified hemin.

Molecular Formula

  • C32-H28-Cl-Fe-N4-O4.2H

Molecular Weight

  • 625.911
 
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Names and Synonyms

Name of Substance

  • Pemptohemin

Synonym

  • Pemptohemin

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 78694-17-4

System Generated Number

  • 0078694174

Molecular Formulas

Molecular Formula

  • C32-H28-Cl-Fe-N4-O4.2H

Molecular Formula Fragments

  • C32-H28-Cl-Fe-N4-O4
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C32H32N4O4.ClH.Fe/c1-6-21-17(3)25-12-20-11-16(2)24(33-20)13-26-18(4)22(7-9-31(37)38)29(35-26)15-30-23(8-10-32(39)40)19(5)27(36-30)14-28(21)34-25;;/h6,11-15H,1,7-10H2,2-5H3,(H4,33,34,35,36,37,38,39,40);1H;/q;;+3/p-3/b20-12-,24-13-,25-12-,26-13-,27-14-,28-14-,29-15-,30-15-;;

InChIKey

JEASWHXHXYGGIC-AYZKVYPKSA-K

Smiles

CC1=C(CCC(=O)[O-])C2=N/C/1=C\c3c(C)cc4\C=C\5/N=C(\C=C\6/N([Fe](Cl)n34)\C(=C/2)\C(=C6C)CCC(=O)[O-])C(=C5C)C=C