2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide

C23H49BrNO4P — CID 45266434

IUPAC2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C23H48NO4P.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4;/h12-13H,5-11,14-23H2,1-4H3;1H/b13-12-;
InChIKeyXHNKPNHARGSQGV-USGGBSEESA-N
MW514.53 g/mol
LogP3.87
Rot. Bonds21

About 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide

2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide (PubChem CID 45266434) has the molecular formula C23H49BrNO4P and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide
PubChem CID45266434
Molecular FormulaC23H49BrNO4P
Molecular Weight514.53 g/mol
Exact Mass513.26
IUPAC Name2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C23H48NO4P.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4;/h12-13H,5-11,14-23H2,1-4H3;1H/b13-12-;
InChIKeyXHNKPNHARGSQGV-USGGBSEESA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oleylphosphocholine
CID 9932595
Erufosine
CID 10323834
Erucylphosphocholine
CID 6439461
Elaidylphosphocholine
CID 14856193
11-Cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801709
11-Cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801717
5-Cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801711
11-Cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10136748
5-Cyclodecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801551
Oleyloxyethyl phosphorylcholine
CID 13116658
2-[Docos-13-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 132550
2-(methylamino)ethyl [(Z)-octadec-9-enyl] hydrogen phosphate
CID 6473783

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide?
The IUPAC name of 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide (CID 45266434) is 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide.
What is the SMILES notation for 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide?
The canonical SMILES for 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide is CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide?
The InChIKey is XHNKPNHARGSQGV-USGGBSEESA-N. The full InChI is InChI=1S/C23H48NO4P.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4;/h12-13H,5-11,14-23H2,1-4H3;1H/b13-12-;.
What are the key properties of 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide?
2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide has a molecular weight of 514.53 g/mol, XLogP of 3.87, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium bromide is sourced from PubChem (CID 45266434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).