2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium

C26H57NO5P+ — CID 58641082

IUPAC2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)C(C)C
InChIInChI=1S/C26H56NO5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(28)25(24(2)3)23-32-33(29,30)31-22-21-27(4,5)6/h24-26,28H,7-23H2,1-6H3/p+1/t25-,26-/m1/s1
InChIKeyRIFNBWFYHDLOMF-CLJLJLNGSA-O
MW494.72 g/mol
LogP6.94
Rot. Bonds23

About 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 58641082) has the molecular formula C26H57NO5P+ and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID58641082
Molecular FormulaC26H57NO5P+
Molecular Weight494.72 g/mol
Exact Mass494.40
IUPAC Name2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)C(C)C
InChIInChI=1S/C26H56NO5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(28)25(24(2)3)23-32-33(29,30)31-22-21-27(4,5)6/h24-26,28H,7-23H2,1-6H3/p+1/t25-,26-/m1/s1
InChIKeyRIFNBWFYHDLOMF-CLJLJLNGSA-O
XLogP6.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]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-[hydroxy-[3-hydroxy-2-(nonadecanoylamino)heptadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039770
2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732777
2-[hydroxy-[3-hydroxy-2-(tetradecanoylamino)hexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039530
2-[hydroxy-[3-hydroxy-2-(tridecanoylamino)hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138184887
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771549
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138266116
2-[[2-(decanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133040248
2-[[2-(dodecanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133039526
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138219271
2-[hydroxy-[3-hydroxy-2-(tetratetracontanoylamino)hexatriacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502021
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)pentadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134750534
2-[[2-(dotriacontanoylamino)-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138263473

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 58641082) is 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)C(C)C.
What is the InChIKey of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RIFNBWFYHDLOMF-CLJLJLNGSA-O. The full InChI is InChI=1S/C26H56NO5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(28)25(24(2)3)23-32-33(29,30)31-22-21-27(4,5)6/h24-26,28H,7-23H2,1-6H3/p+1/t25-,26-/m1/s1.
What are the key properties of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 494.72 g/mol, XLogP of 6.94, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-propan-2-yloctadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 58641082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).