2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C22H48N2O6P+ — CID 23313170

IUPAC2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOCC(CNC(C)=O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C22H47N2O6P/c1-6-7-8-9-10-11-12-13-14-15-17-28-20-22(19-23-21(2)25)30-31(26,27)29-18-16-24(3,4)5/h22H,6-20H2,1-5H3,(H-,23,25,26,27)/p+1
InChIKeySZUXSTXFEICJGO-UHFFFAOYSA-O
MW467.61 g/mol
LogP4.27
Rot. Bonds21

About 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313170) has the molecular formula C22H48N2O6P+ and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313170
Molecular FormulaC22H48N2O6P+
Molecular Weight467.61 g/mol
Exact Mass467.32
IUPAC Name2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOCC(CNC(C)=O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C22H47N2O6P/c1-6-7-8-9-10-11-12-13-14-15-17-28-20-22(19-23-21(2)25)30-31(26,27)29-18-16-24(3,4)5/h22H,6-20H2,1-5H3,(H-,23,25,26,27)/p+1
InChIKeySZUXSTXFEICJGO-UHFFFAOYSA-O
XLogP4.27
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
CID 23312963
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313030
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 14233284
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313170) is 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCOCC(CNC(C)=O)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SZUXSTXFEICJGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H47N2O6P/c1-6-7-8-9-10-11-12-13-14-15-17-28-20-22(19-23-21(2)25)30-31(26,27)29-18-16-24(3,4)5/h22H,6-20H2,1-5H3,(H-,23,25,26,27)/p+1.
What are the key properties of 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 467.61 g/mol, XLogP of 4.27, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).