Basic information
- CAS
128008-97-9- Standard SMILES
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC[N+](C)(C)C)O2.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
FUOSWRIOJAAOCD-UHFFFAOYSA-M- Molecular formula
- C27H39NO6S
- Average molar mass
- 505.7 g/mol
- Monoisotopic mass
- 505.24980914
Overview
the N,N,N,-trimethylethanaminium analog of alpha-tocopherol; a hydrophilic cardioselective free radical scavenger
Names & identifiers
- Preferred name
- Mdl 74270
- IUPAC
- 2-(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium;4-methylbenzenesulfonate
Names & synonyms
Mdl 74270128008-97-9Mdl-742702H-1-Benzopyran-2-ethanaminium, 6-(acetyloxy)-3,4-dihydro-N,N,N,2,5,7,8-heptamethyl-, salt with 4-methylbenzenesulfonic acid (1:1)RefChem:156155mdl742702-(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl-trimethylazanium;4-methylbenzenesulfonateSCHEMBL9094867DTXSID009260546-Acetyloxy-3,4-dihydro-N,N,N,2,5,7,8-heptamethyl-2H-1-benzopyran-2-ethaniminium 4-methylbenzene sulfonate2-[6-(Acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-N,N,N-trimethylethan-1-aminium 4-methylbenzene-1-sulfonate
Database identifiers
- CAS
128008-97-9- PubChem CID
- 196823
- DTXSID
DTXSID00926054
Properties
Computed structural properties
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 651
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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