Hemin

CAS Registry Number®

16009-13-5

CAS Name

Hemin

Molecular Formula

C34H30ClFeN4O4.2H

Cite this Page

Hemin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=15489-47-1 (retrieved 2024-12-22) (CAS RN: 16009-13-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13?,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?;;

InChIKey

InChIKey=BTIJJDXEELBZFS-KKXYAJQKSA-K

SMILES

[Cl-][Fe+3]123[N-]4C5=CC6=[N]1C(=CC=7[N-]2C(C=C8[N]3=C(C=C4C(C)=C5CCC([O-])=O)C(C=C)=C8C)=C(C=C)C7C)C(C)=C6CCC([O-])=O.[H+]

Canonical SMILES

[H+].O=C([O-])CCC=1C2=CC3=C(C(=C4C=C5C(C=C)=C(C=6C=C7C(C=C)=C(C8=CC(C1C)=[N]2[Fe+3]([Cl-])([N]56)([N-]78)[N-]43)C)C)C)CCC(=O)[O-]

Other Names for this Substance

  • Ferrate(2-), chloro[7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, hydrogen (1:2), (SP-5-13)-
  • Iron, chloro[dihydrogen 3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphinedipropionato(2-)]-
  • Ferrate(2-), chloro[7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-, dihydrogen, (SP-5-13)-
  • Protohemin IX
  • Ferrate(2-), chloro[7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, dihydrogen, (SP-5-13)-

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Deleted or Replaced CAS Registry Numbers

35-08-5, 13408-65-6, 15489-47-1, 20814-13-5, 58248-97-8, 63452-72-2, 79266-76-5, 83603-95-6, 210561-76-5, 1160714-75-9, 2255304-00-6

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