3-[18-(2-Carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(2+);1-methylimidazole
Basic information
- CAS
75994-02-4- Standard SMILES
C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C.Cn1ccnc1.[Fe+2].[H+].[H+]- InChIKey
XUKPQCDEUBPBNI-UHFFFAOYSA-L- Molecular formula
- C38H38FeN6O4
- Average molar mass
- 698.6 g/mol
- Monoisotopic mass
- 698.230389
Names & identifiers
- Preferred name
- 3-[18-(2-Carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(2+);1-methylimidazole
- IUPAC
- 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(2+);1-methylimidazole
Names & synonyms
75994-02-4(N-Methylimidazole)protoheme3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(2+);1-methylimidazoleFerrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N(21),N(22),N(23),N(24))(1-methyl-1H-imidazole-N(3))-, dihydrogen, (SP-5-13)-
Database identifiers
- CAS
75994-02-4- PubChem CID
- 192054
Properties
Computed structural properties
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,040
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Compound notes
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