2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

C57H117NO7P+ — CID 165203064

IUPAC2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h56H,6-55H2,1-5H3/p+1
InChIKeyDKSJPJGMQCKNAY-UHFFFAOYSA-O
MW959.54 g/mol
LogP18.35
Rot. Bonds56

About 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165203064) has the molecular formula C57H117NO7P+ and a molecular weight of 959.54 g/mol. Its IUPAC name is 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID165203064
Molecular FormulaC57H117NO7P+
Molecular Weight959.54 g/mol
Exact Mass958.86
IUPAC Name2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h56H,6-55H2,1-5H3/p+1
InChIKeyDKSJPJGMQCKNAY-UHFFFAOYSA-O
XLogP18.35
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.54
LogP ≤ 518.35
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'}

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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-[(2-docosanoyloxy-3-henicosoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165213022
2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165195164

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 165203064) is 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DKSJPJGMQCKNAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h56H,6-55H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 959.54 g/mol, XLogP of 18.35, 56 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165203064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).