ChemFOnt: Showing chemical card for 1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester (CFc000233341)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:17 UTC

Chemfont ID

CFc000233341

Molecule Identification

Common Name

1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester

Definition

1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue. Based on a literature review very few articles have been published on 1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-O-Hexadecyl-2-O-ethylglycero-3-phosphate 4-(N,N-dimethylamino)pyridinium butylester	Generator

Chemical Formula

C₃₂H₆₁N₂O₆P

Average Molecular Weight

600.822

Monoisotopic Molecular Weight

600.42672469

IUPAC Name

4-(dimethylamino)-1-(4-{[2-ethoxy-3-(hexadecyloxy)propyl phosphono]oxy}butyl)pyridin-1-ium

Traditional Name

4-(dimethylamino)-1-(4-{[2-ethoxy-3-(hexadecyloxy)propyl phosphono]oxy}butyl)pyridin-1-ium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCCCC[N+]1=CC=C(C=C1)N(C)C)OCC

InChI Identifier

InChI=1S/C32H61N2O6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-37-29-32(38-6-2)30-40-41(35,36)39-28-21-19-24-34-25-22-31(23-26-34)33(3)4/h22-23,25-26,32H,5-21,24,27-30H2,1-4H3

InChI Key

ZVLFCHBGXDQHSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Not Available

Direct Parent

Glycerophospholipids

Alternative Parents

Substituents

Glycerophospholipid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Dialkyl phosphate
Glycerol ether
Aminopyridine
Alkyl phosphate
Pyridinium
Pyridine
Phosphoric acid ester
Organic phosphoric acid derivative
Heteroaromatic compound
Tertiary amine
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	3.97	ALOGPS
logP	3.68	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.17 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	170.11 m³·mol⁻¹	ChemAxon
Polarizability	74.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253815

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

116248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester (CFc000233341)

MOL for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

3D MOL for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

3D SDF for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

3D-SDF for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

PDB for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

3D PDB for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

SMILES for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

INCHI for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

Structure for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)

3D Structure for CFc000233341 (1-O-Hexadecyl-2-O-ethylglycero-3-phosphoric acid 4-(N,N-dimethylamino)pyridinium butylester)