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Molecule

Hemin

CAS: 16009-13-5 · C34H32ClFeN4O4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
16009-13-5
Molecular Formula
C34H32ClFeN4O4
Molecular Mass
651.95 g/mol

Identifiers

CAS Registry 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]

InChI Key

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?;;

Names and Synonyms

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

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 651.95 g/mol CAS Common Chemistry
651.9520000000005 g/mol RDKit
651.952 g/mol RDKit
656.989 g/mol chempirical lib
Name Hemin CAS Common Chemistry
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-] CAS Common Chemistry
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?;; CAS Common Chemistry
InChI Key InChIKey=BTIJJDXEELBZFS-KKXYAJQKSA-K CAS Common Chemistry
Heavy Atom Count 44 RDKit
Hydrogen Bond Acceptors 6 RDKit
Hydrogen Bond Donors 1 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 135.93 Ų RDKit
LogP 5.187640000000005 RDKit
5.1876 RDKit
5.62 chempirical lib
Molar Refractivity 170.3326999999997 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.2353 RDKit
0.24 chempirical lib
Exact Mass 651.146145684 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 651.95 g/mol. Edit any field — others recompute live.

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