[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium

C56H113NO8P+ — CID 175852884

IUPAC[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)(OP(=O)(O)OC[C@H](O)CO)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54(60)56(52-57(3,4)5,65-66(62,63)64-51-53(59)50-58)55(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h53,58-59H,6-52H2,1-5H3/p+1/t53-/m1/s1
InChIKeyOCZWJPZVLQANEQ-IONAWPRUSA-O
MW959.49 g/mol
LogP16.26
Rot. Bonds54

About [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium

[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium (PubChem CID 175852884) has the molecular formula C56H113NO8P+ and a molecular weight of 959.49 g/mol. Its IUPAC name is [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
PubChem CID175852884
Molecular FormulaC56H113NO8P+
Molecular Weight959.49 g/mol
Exact Mass958.82
IUPAC Name[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)(OP(=O)(O)OC[C@H](O)CO)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54(60)56(52-57(3,4)5,65-66(62,63)64-51-53(59)50-58)55(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h53,58-59H,6-52H2,1-5H3/p+1/t53-/m1/s1
InChIKeyOCZWJPZVLQANEQ-IONAWPRUSA-O
XLogP16.26
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.49
LogP ≤ 516.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium with MolForge

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Related Compounds

[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-pentadecanoylheptadecyl]-trimethylazanium
CID 175843590
[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 175233950
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 15706014
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 90659369
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 20843305
[(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 172643356
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
2-(decanoylamino)ethyl 2,3-dihydroxypropyl hydrogen phosphate
CID 10215711
[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
CID 175855970
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium?
The IUPAC name of [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium (CID 175852884) is [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium.
What is the SMILES notation for [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium?
The canonical SMILES for [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)(OP(=O)(O)OC[C@H](O)CO)C(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium?
The InChIKey is OCZWJPZVLQANEQ-IONAWPRUSA-O. The full InChI is InChI=1S/C56H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54(60)56(52-57(3,4)5,65-66(62,63)64-51-53(59)50-58)55(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h53,58-59H,6-52H2,1-5H3/p+1/t53-/m1/s1.
What are the key properties of [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium?
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium has a molecular weight of 959.49 g/mol, XLogP of 16.26, 54 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium is sourced from PubChem (CID 175852884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).