Basic information
- CAS
77162-74-4- Standard SMILES
COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)C2=CC(C)(C)N([O])C2(C)C)=C(C)C1=O- InChIKey
SODNNKKJAINSKO-UHFFFAOYSA-N- Molecular formula
- C28H42NO7
- Average molar mass
- 504.6 g/mol
- Monoisotopic mass
- 504.29612768
Overview
spin-labeled ubiquinone derivative; used for study of ubiquinone binding in ubiquinol-cytochrome c reductase; structure given in first source
Names & identifiers
- Preferred name
- 2,3-Dimethoxy-5-methyl-6-(10-(2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl-3-carboxy)decyl)-1,4-benzoquinone
- IUPAC
- [3-({[10-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]oxy}carbonyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl
- English name
- 2,3-dimethoxy-5-methyl-6-(10-(2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl-3-carboxy)decyl)-1,4-benzoquinone
- Molecular formula
- C28H42NO7*
- Molecular weight
- 504.63558
Names & synonyms
2,3-Dmttpb77162-74-42,3-Dimethoxy-5-methyl-6-(10-(2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl-3-carboxy)decyl)-1,4-benzoquinone1H-Pyrrol-1-yloxy, 3-(((10-(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl)oxy)carbonyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxy, 3-[[[10-(4,5-dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl]oxy]carbonyl]-2,5-dihydro-2,2,5,5-tetramethyl-RefChem:81790DTXSID90998427[3-({[10-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]oxy}carbonyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl
Database identifiers
- CAS
77162-74-4- PubChem CID
- 196003
- DTXSID
DTXSID90998427
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 940
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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