2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H62N2O7P+ — CID 23313008

IUPAC2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CNCC(=O)OCc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C33H61N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-39-30-32(42-43(37,38)41-26-24-35(2,3)4)27-34-28-33(36)40-29-31-22-19-18-20-23-31/h18-20,22-23,32,34H,5-17,21,24-30H2,1-4H3/p+1
InChIKeyCLGOCKVRLAEDFP-UHFFFAOYSA-O
MW629.84 g/mol
LogP7.03
Rot. Bonds29

About 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313008) has the molecular formula C33H62N2O7P+ and a molecular weight of 629.84 g/mol. Its IUPAC name is 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313008
Molecular FormulaC33H62N2O7P+
Molecular Weight629.84 g/mol
Exact Mass629.43
IUPAC Name2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CNCC(=O)OCc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C33H61N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-39-30-32(42-43(37,38)41-26-24-35(2,3)4)27-34-28-33(36)40-29-31-22-19-18-20-23-31/h18-20,22-23,32,34H,5-17,21,24-30H2,1-4H3/p+1
InChIKeyCLGOCKVRLAEDFP-UHFFFAOYSA-O
XLogP7.03
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

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-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
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313019
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[[1-[carbamoyl(hexadecyl)amino]-3-octadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313148
[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88669128
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313008) is 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(CNCC(=O)OCc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CLGOCKVRLAEDFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H61N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-39-30-32(42-43(37,38)41-26-24-35(2,3)4)27-34-28-33(36)40-29-31-22-19-18-20-23-31/h18-20,22-23,32,34H,5-17,21,24-30H2,1-4H3/p+1.
What are the key properties of 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 629.84 g/mol, XLogP of 7.03, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).