Basic information
- CAS
93255-34-6- Standard SMILES
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34- InChIKey
JJJCYCXYQQLLIM-UHFFFAOYSA-N- Molecular formula
- C35H45NO4
- Average molar mass
- 543.7 g/mol
- Monoisotopic mass
- 543.33485892
Overview
RN given in first source; RN not in Chemline 4/85
Names & identifiers
- Preferred name
- Pyrenedodecanoylcarnitine
- IUPAC
- 3-(12-pyren-1-yldodecanoyloxy)-4-(trimethylazaniumyl)butanoate
- English name
- pyrenedodecanoylcarnitine
- Molecular formula
- C35H45NO4
- Molecular weight
- 543.7361
Names & synonyms
Pyrenedodecanoylcarnitine93255-34-6RefChem:177487PDDC3-(12-pyren-1-yldodecanoyloxy)-4-(trimethylazaniumyl)butanoateDTXSID809185783-{[12-(Pyren-1-yl)dodecanoyl]oxy}-4-(trimethylazaniumyl)butanoate1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-((1-oxo-12-(1-pyrenyl)dodecyl)oxy)-, hydroxide, inner salt3-Carboxy-N,N,N-trimethyl-2-((1-oxo-12-(1-pyrenyl)dodecyl)oxy)-1-propanaminium hydroxide, inner salt
Database identifiers
- CAS
93255-34-6- PubChem CID
- 125035
- DTXSID
DTXSID80918578
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 785
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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