Isopemptohemin
Basic information
- CAS
78694-18-5- Standard SMILES
C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C.[Cl-].[Fe+3].[H+].[H+]- InChIKey
DYCMBTBZWVZIAB-UHFFFAOYSA-K- Molecular formula
- C32H30ClFeN4O4
- Average molar mass
- 625.9 g/mol
- Monoisotopic mass
- 625.130494
Names & identifiers
- Preferred name
- Isopemptohemin
- IUPAC
- 3-[18-(2-carboxylatoethyl)-8-ethenyl-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(3+);chloride
- English name
- isopemptohemin
- Molecular formula
- C32H29ClFeN4O4-
- Molecular weight
- 624.9
Names & synonyms
Isopemptohemin78694-18-53-[18-(2-carboxylatoethyl)-8-ethenyl-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron(3+);chlorideFerrate(2-), chloro(8-ethenyl-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen, (SP-5-13)-
Database identifiers
- CAS
78694-18-5- PubChem CID
- 196111
Properties
Computed structural properties
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 920
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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