2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H81NO10P+ — CID 169445756

IUPAC2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H80NO10P/c1-5-6-7-8-9-10-11-13-17-20-23-26-29-32-40(45)49-36-38(37-51-53(47,48)50-35-34-42(2,3)4)52-41(46)33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-39(43)44/h38H,5-37H2,1-4H3,(H-,43,44,47,48)/p+1/t38-/m1/s1
InChIKeyNSZDYSRABTZASQ-KXQOOQHDSA-O
MW779.07 g/mol
LogP10.70
Rot. Bonds40

About 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 169445756) has the molecular formula C41H81NO10P+ and a molecular weight of 779.07 g/mol. Its IUPAC name is 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID169445756
Molecular FormulaC41H81NO10P+
Molecular Weight779.07 g/mol
Exact Mass778.56
IUPAC Name2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H80NO10P/c1-5-6-7-8-9-10-11-13-17-20-23-26-29-32-40(45)49-36-38(37-51-53(47,48)50-35-34-42(2,3)4)52-41(46)33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-39(43)44/h38H,5-37H2,1-4H3,(H-,43,44,47,48)/p+1/t38-/m1/s1
InChIKeyNSZDYSRABTZASQ-KXQOOQHDSA-O
XLogP10.70
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.07
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 169445756) is 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NSZDYSRABTZASQ-KXQOOQHDSA-O. The full InChI is InChI=1S/C41H80NO10P/c1-5-6-7-8-9-10-11-13-17-20-23-26-29-32-40(45)49-36-38(37-51-53(47,48)50-35-34-42(2,3)4)52-41(46)33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-39(43)44/h38H,5-37H2,1-4H3,(H-,43,44,47,48)/p+1/t38-/m1/s1.
What are the key properties of 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 779.07 g/mol, XLogP of 10.70, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 169445756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).