2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C20H46N2O5P+ — CID 23313112

IUPAC2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCC(CNCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C20H45N2O5P/c1-6-8-9-10-11-12-13-14-16-25-19-20(18-21-7-2)27-28(23,24)26-17-15-22(3,4)5/h20-21H,6-19H2,1-5H3/p+1
InChIKeyMNFJSJHCMGBQBE-UHFFFAOYSA-O
MW425.57 g/mol
LogP3.96
Rot. Bonds20

About 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313112) has the molecular formula C20H46N2O5P+ and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313112
Molecular FormulaC20H46N2O5P+
Molecular Weight425.57 g/mol
Exact Mass425.31
IUPAC Name2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOCC(CNCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C20H45N2O5P/c1-6-8-9-10-11-12-13-14-16-25-19-20(18-21-7-2)27-28(23,24)26-17-15-22(3,4)5/h20-21H,6-19H2,1-5H3/p+1
InChIKeyMNFJSJHCMGBQBE-UHFFFAOYSA-O
XLogP3.96
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.96
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-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313030
2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313008
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081

Frequently Asked Questions

What is the IUPAC name of 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313112) is 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCOCC(CNCC)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MNFJSJHCMGBQBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H45N2O5P/c1-6-8-9-10-11-12-13-14-16-25-19-20(18-21-7-2)27-28(23,24)26-17-15-22(3,4)5/h20-21H,6-19H2,1-5H3/p+1.
What are the key properties of 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 425.57 g/mol, XLogP of 3.96, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).