2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H79NO7P+ — CID 165217409

IUPAC2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C38H78NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33-43-35-37(46-38(40)31-29-27-11-9-7-2)36-45-47(41,42)44-34-32-39(3,4)5/h37H,6-36H2,1-5H3/p+1
InChIKeyGQKFNPDPPQMHPW-UHFFFAOYSA-O
MW693.02 g/mol
LogP10.94
Rot. Bonds37

About 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165217409) has the molecular formula C38H79NO7P+ and a molecular weight of 693.02 g/mol. Its IUPAC name is 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165217409
Molecular FormulaC38H79NO7P+
Molecular Weight693.02 g/mol
Exact Mass692.56
IUPAC Name2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C38H78NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33-43-35-37(46-38(40)31-29-27-11-9-7-2)36-45-47(41,42)44-34-32-39(3,4)5/h37H,6-36H2,1-5H3/p+1
InChIKeyGQKFNPDPPQMHPW-UHFFFAOYSA-O
XLogP10.94
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.02
LogP ≤ 510.94
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-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165217409) is 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC.
What is the InChIKey of 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GQKFNPDPPQMHPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H78NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33-43-35-37(46-38(40)31-29-27-11-9-7-2)36-45-47(41,42)44-34-32-39(3,4)5/h37H,6-36H2,1-5H3/p+1.
What are the key properties of 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 693.02 g/mol, XLogP of 10.94, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165217409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).