chempirical

Hemin

C34H32ClFeN4O4CAS 16009-13-5651.95 g/mol

Open in Covalent MOL file
NNHNN−OO−OO−HClFe3+
AlkeneCarboxylic acid

Properties

Molecular formula
C34H32ClFeN4O4
Molar mass
651.95 g/mol
Exact mass
651.1461 Da
logP
5.19Crippen estimate
Polar surface area
135.9 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
16009-13-5
SMILES
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.Cl.[Fe+3]
InChIKey
BTIJJDXEELBZFS-KKXYAJQKSA-K
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?;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

27 names · show all
  • 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)-
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, iron complex
  • Chlorohemin
  • Protohemin chloride
  • Ferriprotoporphyrin IX chloride
  • Protohemin
  • Chloroprotoferriheme
  • Chloroprotohemin
  • Hemin chloride
  • Ferriprotoporphyrin
  • Ferriheme chloride
  • Ferriprotoporphyrin IX
  • Ferriporphyrin chloride
  • Teichmann's crystals
  • 1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrichloride
  • Chloro[dihydrogen 3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphinedipropionato(2-)]iron
  • Ferric hemin
  • Ferriheme
  • Hemin IX
  • Protoferriheme
  • KJB 003
  • Iron(III) protoporphyrin chloride
  • Panhematin

Reactions

Work with Hemin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Heme B14875-96-8Salt

Similar compounds

Protoporphyrin disodium50865-01-559 % similar Protoporphyrin IX553-12-848 % similar 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-747 % similar Pyropheophorbide A24533-72-038 % similar Chlorophyllin11006-34-138 % similar Chlorin E619660-77-637 % similar Hematoporphyrin dihydrochloride17696-69-435 % similar Hematoporphyrin14459-29-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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