BN 52207
Basic information
- CAS
136533-80-7- Standard SMILES
CCCCCCCCCCCCCCCCCCN(C)CC(COC)OP(=O)([O-])OCC[N+](C)(C)C- InChIKey
MAWNMMWIOFZBOQ-UHFFFAOYSA-N- Molecular formula
- C28H61N2O5P
- Average molar mass
- 536.8 g/mol
- Monoisotopic mass
- 536.43181005
Overview
a newly synthesized aza alkyl lysophospholipid of MW 436; structure given in first source
Names & identifiers
- Preferred name
- BN 52207
- IUPAC
- [1-methoxy-3-[methyl(octadecyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
Names & synonyms
BN 52207136533-80-73,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-6-(methoxymethyl)-N,N,N,8-tetramethyl-, hydroxide, inner salt, 4-oxideRefChem:120811BN-52207[1-methoxy-3-[methyl(octadecyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphateSCHEMBL9613712CHEMBL1994449DTXSID60929460NSC643827NSC-6438271-Methoxy-3-[methyl(octadecyl)amino]propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
Show more names
2-Propanol, dihydrogen phosphate, monoester with choline hydroxide,inner salt8-Aza-3, 4-hydroxy- 6-(methoxymethyl)-8,N,N,N-tetramethyl-, inner salt,4-oxideCholine, 3-methoxy- 1-[methyl(octadecyl)amino]-2-propyl hydrogen phosphate, inner salt
Database identifiers
- CAS
136533-80-7- PubChem CID
- 131972
- DTXSID
DTXSID60929460- ChEMBL
CHEMBL1994449
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 27
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 522
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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