2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium

C23H51NO5P+ — CID 13374476

IUPAC2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(CO)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H50NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-25)29-30(26,27)28-21-20-24(2,3)4/h23,25H,5-22H2,1-4H3/p+1
InChIKeyUAQBEBTWHRMGSL-UHFFFAOYSA-O
MW452.64 g/mol
LogP6.06
Rot. Bonds22

About 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 13374476) has the molecular formula C23H51NO5P+ and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID13374476
Molecular FormulaC23H51NO5P+
Molecular Weight452.64 g/mol
Exact Mass452.35
IUPAC Name2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCC(CO)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C23H50NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-25)29-30(26,27)28-21-20-24(2,3)4/h23,25H,5-22H2,1-4H3/p+1
InChIKeyUAQBEBTWHRMGSL-UHFFFAOYSA-O
XLogP6.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.06
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

1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 88540158
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87400762
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium (CID 13374476) is 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCC(CO)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is UAQBEBTWHRMGSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H50NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-25)29-30(26,27)28-21-20-24(2,3)4/h23,25H,5-22H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 452.64 g/mol, XLogP of 6.06, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13374476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).