1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

C23H50NO5P — CID 13374475

IUPAC1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
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
InChIKeyUAQBEBTWHRMGSL-UHFFFAOYSA-N
MW451.63 g/mol
LogP5.43
Rot. Bonds22

About 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate

1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 13374475) has the molecular formula C23H50NO5P and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID13374475
Molecular FormulaC23H50NO5P
Molecular Weight451.63 g/mol
Exact Mass451.34
IUPAC Name1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
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
InChIKeyUAQBEBTWHRMGSL-UHFFFAOYSA-N
XLogP5.43
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
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

tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87581874
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88693262
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate (CID 13374475) is 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(CO)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UAQBEBTWHRMGSL-UHFFFAOYSA-N. 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.
What are the key properties of 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate?
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 451.63 g/mol, XLogP of 5.43, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 13374475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).