2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H58N2O5P+ — CID 15667277

IUPAC2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CC(C)C
InChIInChI=1S/C27H57N2O5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-26(23-25(2)3)24-34-35(31,32)33-22-21-29(4,5)6/h25-26H,7-24H2,1-6H3,(H-,28,30,31,32)/p+1/t26-/m1/s1
InChIKeyVRBRGHOCXOVDKR-AREMUKBSSA-O
MW521.74 g/mol
LogP6.84
Rot. Bonds24

About 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 15667277) has the molecular formula C27H58N2O5P+ and a molecular weight of 521.74 g/mol. Its IUPAC name is 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID15667277
Molecular FormulaC27H58N2O5P+
Molecular Weight521.74 g/mol
Exact Mass521.41
IUPAC Name2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CC(C)C
InChIInChI=1S/C27H57N2O5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-26(23-25(2)3)24-34-35(31,32)33-22-21-29(4,5)6/h25-26H,7-24H2,1-6H3,(H-,28,30,31,32)/p+1/t26-/m1/s1
InChIKeyVRBRGHOCXOVDKR-AREMUKBSSA-O
XLogP6.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 56.84
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'}

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Related Compounds

[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
2-[hydroxy-[3-hydroxy-2-(tetracosanoylamino)icosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133040286
2-[[(2S,3R)-2-(dodecanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134756085
2-[[2-(heptadecanoylamino)-3-hydroxyhexacosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138179721
2-[[2-(hexatriacontanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138291169
2-[hydroxy-[3-hydroxy-2-(nonacosanoylamino)henicosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138155787
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-[[2-(decanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133040248
2-[[2-(dodecanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133039526

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 15667277) is 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CC(C)C.
What is the InChIKey of 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VRBRGHOCXOVDKR-AREMUKBSSA-O. The full InChI is InChI=1S/C27H57N2O5P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-26(23-25(2)3)24-34-35(31,32)33-22-21-29(4,5)6/h25-26H,7-24H2,1-6H3,(H-,28,30,31,32)/p+1/t26-/m1/s1.
What are the key properties of 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 521.74 g/mol, XLogP of 6.84, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(hexadecanoylamino)-4-methylpentoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 15667277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).