2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H99NO7P+ — CID 165313558

IUPAC2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1
InChIKeyWBQNFXOTWDDWFP-UHFFFAOYSA-O
MW833.29 g/mol
LogP14.84
Rot. Bonds47

About 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165313558) has the molecular formula C48H99NO7P+ and a molecular weight of 833.29 g/mol. Its IUPAC name is 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165313558
Molecular FormulaC48H99NO7P+
Molecular Weight833.29 g/mol
Exact Mass832.72
IUPAC Name2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1
InChIKeyWBQNFXOTWDDWFP-UHFFFAOYSA-O
XLogP14.84
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.29
LogP ≤ 514.84
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-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
2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165195164

Frequently Asked Questions

What is the IUPAC name of 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165313558) is 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WBQNFXOTWDDWFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1.
What are the key properties of 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 833.29 g/mol, XLogP of 14.84, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).