2,4-Diisopropyldeuteroheme
Basic information
- CAS
78054-17-8- Standard SMILES
CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C(C)C)c5C)C(C(C)C)=C4C)c(C)c3CCC(=O)[O-].[Fe+2].[H+].[H+]- InChIKey
FUSNWQYDERXMGK-AXKRYSEESA-L- Molecular formula
- C36H40FeN4O4
- Average molar mass
- 648.6 g/mol
- Monoisotopic mass
- 648.239891
Names & identifiers
- Preferred name
- 2,4-Diisopropyldeuteroheme
- IUPAC
- 3-[18-(2-carboxylatoethyl)-3,7,12,17-tetramethyl-8,13-di(propan-2-yl)porphyrin-21,23-diid-2-yl]propanoate;hydron;iron(2+)
- English name
- 2,4-diisopropyldeuteroheme
- Molecular formula
- C36H40FeN4O4
- Molecular weight
- 648.5722
Names & synonyms
2,4-Diisopropyldeuteroheme(3,7,12,17-Tetramethyl-8,13-bis(1-methylethyl)-21H,23H-porphine-2,18-dispropanoato(4-)-N21,N22,N23,N24)ferrate(2-) dihydrogen78054-17-8Ferrate(2-), (3,7,12,17-tetramethyl-8,13-bis(1-methylethyl)-21H,23H-porphine-2,18-dispropanoato(4-)-N21,N22,N23,N24)-, dihydrogen
Database identifiers
- CAS
78054-17-8- PubChem CID
- 129010913
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,570
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Compound notes
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