2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium

C40H86N2O5P+ — CID 19897857

IUPAC2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNCC(COCCCCCCCCCCCCCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C40H85N2O5P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-41-38-40(47-48(43,44)46-37-35-42(3,4)5)39-45-36-33-31-29-27-25-19-17-15-13-11-9-7-2/h40-41H,6-39H2,1-5H3/p+1
InChIKeyNQJMPOLSAYMAFO-UHFFFAOYSA-O
MW706.11 g/mol
LogP11.76
Rot. Bonds40

About 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 19897857) has the molecular formula C40H86N2O5P+ and a molecular weight of 706.11 g/mol. Its IUPAC name is 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID19897857
Molecular FormulaC40H86N2O5P+
Molecular Weight706.11 g/mol
Exact Mass705.63
IUPAC Name2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNCC(COCCCCCCCCCCCCCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C40H85N2O5P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-41-38-40(47-48(43,44)46-37-35-42(3,4)5)39-45-36-33-31-29-27-25-19-17-15-13-11-9-7-2/h40-41H,6-39H2,1-5H3/p+1
InChIKeyNQJMPOLSAYMAFO-UHFFFAOYSA-O
XLogP11.76
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.11
LogP ≤ 511.76
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
[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-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 23313142
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-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium (CID 19897857) is 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCNCC(COCCCCCCCCCCCCCC)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NQJMPOLSAYMAFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H85N2O5P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-41-38-40(47-48(43,44)46-37-35-42(3,4)5)39-45-36-33-31-29-27-25-19-17-15-13-11-9-7-2/h40-41H,6-39H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 706.11 g/mol, XLogP of 11.76, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 19897857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).