Irlbacholine
Basic information
- CAS
156832-61-0- Standard SMILES
C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C- InChIKey
PUNFUIMDUBRENC-UHFFFAOYSA-N- Molecular formula
- C32H70N2O8P2
- Average molar mass
- 672.9 g/mol
- Monoisotopic mass
- 672.46074119
Overview
Irlbacholine has been reported in Chelonanthus alatus with data available.
Names & identifiers
- Preferred name
- Irlbacholine
- IUPAC
- 22-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate
- English name
- irlbacholine
- Molecular formula
- C32H70N2O8P2
- Molecular weight
- 672.87
Names & synonyms
Irlbacholine156832-61-0DTXSID4016613922-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate22-(oxido-(2-(trimethylazaniumyl)ethoxy)phosphoryl)oxydocosyl 2-(trimethylazaniumyl)ethyl phosphateRefChem:148769DTXCID4088630SP-19502CHEMBL506186SCHEMBL49725741,22-Bis[[[2-(trimethylammonium)ethoxyl]-phosphinyl]oxy]docosaneDocosane-1,22-diyl bis[2-(trimethylazaniumyl)ethyl] bis(phosphate)
Show more names
2-[hydroxy-[22-[hydroxy-[2-(trimethylammonio)ethoxy]phosphoryl]oxydocosoxy]phosphoryl]oxyethyl-trimethyl-ammonium
Database identifiers
- CAS
156832-61-0- PubChem CID
- 177983
- DTXSID
DTXSID40166139- ChEMBL
CHEMBL506186- Nikkaji
- J694.623B
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 33
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 681
Physicochemical properties
- Comptox DTXSID
- 40166139 · DTXSID40166139
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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