[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate

C29H53NO6P+ — CID 54425811

IUPAC[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@@H]1OCCC[C@H]1OP(=O)(O)OCC[n+]1ccccc1
InChIInChI=1S/C29H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-27-29-28(20-19-25-34-29)36-37(31,32)35-26-23-30-21-16-15-17-22-30/h15-17,21-22,28-29H,2-14,18-20,23-27H2,1H3/p+1/t28-,29+/m1/s1
InChIKeyWDZKIZIUMIFPGG-WDYNHAJCSA-O
MW542.72 g/mol
LogP7.15
Rot. Bonds23

About [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate

[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate (PubChem CID 54425811) has the molecular formula C29H53NO6P+ and a molecular weight of 542.72 g/mol. Its IUPAC name is [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
PubChem CID54425811
Molecular FormulaC29H53NO6P+
Molecular Weight542.72 g/mol
Exact Mass542.36
IUPAC Name[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@@H]1OCCC[C@H]1OP(=O)(O)OCC[n+]1ccccc1
InChIInChI=1S/C29H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-27-29-28(20-19-25-34-29)36-37(31,32)35-26-23-30-21-16-15-17-22-30/h15-17,21-22,28-29H,2-14,18-20,23-27H2,1H3/p+1/t28-,29+/m1/s1
InChIKeyWDZKIZIUMIFPGG-WDYNHAJCSA-O
XLogP7.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate 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

hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 155649833
[(2S,3R)-3-[2-bromoethoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl N-octadecylcarbamate
CID 18637144
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
2-[[(2R,3R)-3-(hexadecoxymethyl)-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378595
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate
CID 90078312
(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798
cyclohexyl nonyl hydrogen phosphate
CID 163645473
(2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid
CID 78319777
[(2R,3aS,6aS)-2-(hexoxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 10623026
1-nonylpyridin-1-ium;phosphoric acid;hexahydrofluoride
CID 174819115

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate?
The IUPAC name of [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate (CID 54425811) is [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate is CCCCCCCCCCCCCCCCOC[C@@H]1OCCC[C@H]1OP(=O)(O)OCC[n+]1ccccc1.
What is the InChIKey of [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate?
The InChIKey is WDZKIZIUMIFPGG-WDYNHAJCSA-O. The full InChI is InChI=1S/C29H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-27-29-28(20-19-25-34-29)36-37(31,32)35-26-23-30-21-16-15-17-22-30/h15-17,21-22,28-29H,2-14,18-20,23-27H2,1H3/p+1/t28-,29+/m1/s1.
What are the key properties of [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate?
[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate has a molecular weight of 542.72 g/mol, XLogP of 7.15, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate is sourced from PubChem (CID 54425811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).