2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C24H51NO7P+ — CID 165195164

IUPAC2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C24H50NO7P/c1-6-8-10-11-12-13-14-16-19-29-21-23(32-24(26)17-15-9-7-2)22-31-33(27,28)30-20-18-25(3,4)5/h23H,6-22H2,1-5H3/p+1
InChIKeyCFVGUUZHLUBWRM-UHFFFAOYSA-O
MW496.65 g/mol
LogP5.48
Rot. Bonds23

About 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165195164) has the molecular formula C24H51NO7P+ and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165195164
Molecular FormulaC24H51NO7P+
Molecular Weight496.65 g/mol
Exact Mass496.34
IUPAC Name2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C24H50NO7P/c1-6-8-10-11-12-13-14-16-19-29-21-23(32-24(26)17-15-9-7-2)22-31-33(27,28)30-20-18-25(3,4)5/h23H,6-22H2,1-5H3/p+1
InChIKeyCFVGUUZHLUBWRM-UHFFFAOYSA-O
XLogP5.48
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.48
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-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]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-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165195164) is 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC.
What is the InChIKey of 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CFVGUUZHLUBWRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50NO7P/c1-6-8-10-11-12-13-14-16-19-29-21-23(32-24(26)17-15-9-7-2)22-31-33(27,28)30-20-18-25(3,4)5/h23H,6-22H2,1-5H3/p+1.
What are the key properties of 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 496.65 g/mol, XLogP of 5.48, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165195164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).