Nitrosoheme
Basic information
- CAS
54854-55-6- 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.N#[O+].[Fe].[H+].[H+]- InChIKey
VVJKIDCZHAUALD-UHFFFAOYSA-L- Molecular formula
- C34H32FeN5O5-
- Average molar mass
- 646.5 g/mol
- Monoisotopic mass
- 646.17528
Names & identifiers
- Preferred name
- Nitrosoheme
- IUPAC
- azanylidyneoxidanium;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;iron
- English name
- nitrosylprotoheme
- Molecular formula
- C34H31FeN5O5-
- Molecular weight
- 645.5
Names & synonyms
Nitrosoheme54854-55-6NitrosylhemeNitrosylferrohemeNitrosylprotohaemNitrosylprotohemeSCHEMBL29901197azanylidyneoxidanium;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;ironFerrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)nitrosyl-, dihydrogen, (SP-5-13)-
Database identifiers
- CAS
54854-55-6- PubChem CID
- 124197
Properties
Computed structural properties
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 45
- Formal charge
- -1
- Complexity
- 1,010
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