2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C23H52N2O4P+ — CID 13282780

IUPAC2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H51N2O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-22-28-30(26,27)29-23-21-25(2,3)4/h24H,5-23H2,1-4H3/p+1
InChIKeyPZQYWMFBTXUFKR-UHFFFAOYSA-O
MW451.65 g/mol
LogP5.90
Rot. Bonds23

About 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 13282780) has the molecular formula C23H52N2O4P+ and a molecular weight of 451.65 g/mol. Its IUPAC name is 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID13282780
Molecular FormulaC23H52N2O4P+
Molecular Weight451.65 g/mol
Exact Mass451.37
IUPAC Name2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H51N2O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-22-28-30(26,27)29-23-21-25(2,3)4/h24H,5-23H2,1-4H3/p+1
InChIKeyPZQYWMFBTXUFKR-UHFFFAOYSA-O
XLogP5.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.90
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

2-[hydroxy-[2-(3-trimethoxysilylpropylamino)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11646761
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 148844921
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 13282780) is 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCNCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PZQYWMFBTXUFKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H51N2O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-22-28-30(26,27)29-23-21-25(2,3)4/h24H,5-23H2,1-4H3/p+1.
What are the key properties of 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 451.65 g/mol, XLogP of 5.90, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13282780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).