Basic information
- CAS
14023-16-6- Standard SMILES
C=CC1=C(C)C2=CC3=NC(=C(C)/C3=C\[O-])C=c3[n-]c(c(CCC(=O)[O-])c3C)=CC3=NC(=CC1=N2)C(C)=C3CCC(=O)[O-].[Fe+2].[H+].[H+]- InChIKey
DQEQQOZHKXGGJW-HLHPXMICSA-L- Molecular formula
- C33H30FeN4O5
- Average molar mass
- 618.5 g/mol
- Monoisotopic mass
- 618.156556
Names & identifiers
- Preferred name
- 2-Formyl-4-vinyldeuteroheme IX
- IUPAC
- 3-[(8E)-18-(2-carboxylatoethyl)-13-ethenyl-3,7,12,17-tetramethyl-8-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)
- English name
- 2-formyl-4-vinyldeuteroheme IX
- Molecular formula
- C33H30FeN4O5
- Molecular weight
- 618.4601
Names & synonyms
2-Formyl-4-vinyldeuteroheme IX14023-16-6Ferrate(2-), (7-ethenyl-12-formyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen, (SP-4-2)-
Database identifiers
- CAS
14023-16-6- PubChem CID
- 5748331
Properties
Computed structural properties
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,730
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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