n-Hexadecylphosphonocholine

HCID 3600
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Basic information

Standard SMILES
CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIKey
PQLXHQMOHUQAKB-UHFFFAOYSA-O
Molecular formula
C21H47NO4P+
Average molar mass
408.6 g/mol
Monoisotopic mass
408.32427098

Names & identifiers

Preferred name
n-Hexadecylphosphonocholine
IUPAC
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

Names & synonyms

SR-05000001456NCI60_004639Spectrum2_000679Spectrum3_001988n-hexadecylphosphonocholineNCIMech_000602SCHEMBL52690BSPBio_003588SPBio_000777CHEMBL513021KBio3_003000PQLXHQMOHUQAKB-UHFFFAOYSA-O
Show more names
SR-01000946573SR-01000946573-1SR-05000001456-1SR-05000001456-2SR-05000001456-6BRD-A31811760-001-06-7BRD-A31811760-002-01-6

Database identifiers

PubChem CID
3600
ChEMBL
CHEMBL513021
Nikkaji
J535.218E

Properties

Computed structural properties

XLogP
6.8
Topological polar surface area
55.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
20
Heavy atoms
27

Related reactions

2 records
New reaction record

Compound notes

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