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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
Names and Synonyms:
Hemin
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
Hemin
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
Identifiers:
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:
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?;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 651.95 g/mol | CAS Common Chemistry |
| 651.9520000000005 g/mol | RDKit | |
| 651.146145684 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 170.3326999999997 | RDKit |
