BN 52211
Basic information
- CAS
136533-74-9- Standard SMILES
CCCCCCCCCCCCCCCCCCN(C)CC(COP(=O)([O-])OCC[N+](C)(C)C)OC- InChIKey
IMBDJLSSCGCJMU-UHFFFAOYSA-N- Molecular formula
- C28H61N2O5P
- Average molar mass
- 536.8 g/mol
- Monoisotopic mass
- 536.43181005
Overview
a newly synthesized aza alkyl lysophosplipid of MW 536; structure given in first source
Names & identifiers
- Preferred name
- BN 52211
- IUPAC
- [2-methoxy-3-[methyl(octadecyl)amino]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Names & synonyms
136533-74-9BN 522113,5-Dioxa-9-aza-4-phosphaheptacosan-1-aminium, 4-hydroxy-7-methoxy-N,N,N,9-tetramethyl-, hydroxide, inner salt, 4-oxideRefChem:120813BN-52211NSC643828SCHEMBL9614165CHEMBL2001852DTXSID90929458NSC-6438289-Aza-3, 4-hydroxy- 7-methoxy-9,N,N,N-tetramethyl-, inner salt,4-oxide2-Methoxy-3-[methyl(octadecyl)amino]propyl 2-(trimethylazaniumyl)ethyl phosphate
Show more names
Choline, 2-methoxy- 3-[methyl(octadecyl)amino]propyl hydrogen phosphate, inner salt
Database identifiers
- CAS
136533-74-9- PubChem CID
- 131968
- DTXSID
DTXSID90929458- ChEMBL
CHEMBL2001852
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
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Compound notes
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