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

C46H95NO7P+ — CID 165327687

IUPAC2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1
InChIKeyYFUBPAWPUWVZRD-UHFFFAOYSA-O
MW805.24 g/mol
LogP14.06
Rot. Bonds45

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

2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165327687) has the molecular formula C46H95NO7P+ and a molecular weight of 805.24 g/mol. Its IUPAC name is 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165327687
Molecular FormulaC46H95NO7P+
Molecular Weight805.24 g/mol
Exact Mass804.68
IUPAC Name2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1
InChIKeyYFUBPAWPUWVZRD-UHFFFAOYSA-O
XLogP14.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.24
LogP ≤ 514.06
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-[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-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165327687) is 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YFUBPAWPUWVZRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1.
What are the key properties of 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 805.24 g/mol, XLogP of 14.06, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).