N-Methylhematoporphyrin
Basic information
- CAS
80603-53-8- Standard SMILES
CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)n3C- InChIKey
XODXIWOIUCPYKF-JSGRKFNGSA-N- Molecular formula
- C35H40N4O6
- Average molar mass
- 612.7 g/mol
- Monoisotopic mass
- 612.29478501
Names & identifiers
- Preferred name
- N-Methylhematoporphyrin
- IUPAC
- 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
- English name
- N-methylhematoporphyrin
- Molecular formula
- C35H40N4O6
- Molecular weight
- 612.72
Names & synonyms
N-Methylhematoporphyrin80603-53-83-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17,21-pentamethyl-
Database identifiers
- CAS
80603-53-8- PubChem CID
- 196173
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Density
- 1.347 · 1.347±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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