2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium

C49H101NO7P+ — CID 165210775

IUPAC2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50(3,4)5)57-49(51)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1
InChIKeyFPYODLKRLBJGGM-UHFFFAOYSA-O
MW847.32 g/mol
LogP15.23
Rot. Bonds48

About 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165210775) has the molecular formula C49H101NO7P+ and a molecular weight of 847.32 g/mol. Its IUPAC name is 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID165210775
Molecular FormulaC49H101NO7P+
Molecular Weight847.32 g/mol
Exact Mass846.73
IUPAC Name2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50(3,4)5)57-49(51)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1
InChIKeyFPYODLKRLBJGGM-UHFFFAOYSA-O
XLogP15.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.32
LogP ≤ 515.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium 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

2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125
2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165313558
2-[(2-docosanoyloxy-3-nonoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165246489
2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165203064
2-[(2-docosanoyloxy-3-henicosoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165213022

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 165210775) is 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FPYODLKRLBJGGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50(3,4)5)57-49(51)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 847.32 g/mol, XLogP of 15.23, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165210775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).