2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C44H91NO7P+ — CID 101047774

IUPAC2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C)CCC(=O)O[C@H](COCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H90NO7P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-41(3)34-35-44(46)52-43(40-51-53(47,48)50-37-36-45(5,6)7)39-49-38-42(4)33-31-29-27-25-23-21-19-17-15-13-11-9-2/h41-43H,8-40H2,1-7H3/p+1/t41?,42?,43-/m1/s1
InChIKeyRLLDZZNZYXBBEZ-RPOUZCTQSA-O
MW777.19 g/mol
LogP12.99
Rot. Bonds41

About 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 101047774) has the molecular formula C44H91NO7P+ and a molecular weight of 777.19 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID101047774
Molecular FormulaC44H91NO7P+
Molecular Weight777.19 g/mol
Exact Mass776.65
IUPAC Name2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C)CCC(=O)O[C@H](COCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H90NO7P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-41(3)34-35-44(46)52-43(40-51-53(47,48)50-37-36-45(5,6)7)39-49-38-42(4)33-31-29-27-25-23-21-19-17-15-13-11-9-2/h41-43H,8-40H2,1-7H3/p+1/t41?,42?,43-/m1/s1
InChIKeyRLLDZZNZYXBBEZ-RPOUZCTQSA-O
XLogP12.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.19
LogP ≤ 512.99
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-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10652724
2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047772
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165217409
2-[(3-docosoxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165279991
2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165327687
2-[hydroxy-(3-octadecoxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138267261
2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
2-[(2-butanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165227526
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 101047774) is 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC(C)CCC(=O)O[C@H](COCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RLLDZZNZYXBBEZ-RPOUZCTQSA-O. The full InChI is InChI=1S/C44H90NO7P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-41(3)34-35-44(46)52-43(40-51-53(47,48)50-37-36-45(5,6)7)39-49-38-42(4)33-31-29-27-25-23-21-19-17-15-13-11-9-2/h41-43H,8-40H2,1-7H3/p+1/t41?,42?,43-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 777.19 g/mol, XLogP of 12.99, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101047774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).