2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate

C52H96NO9P — CID 23265723

IUPAC2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C[N+](C)(C)C)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H96NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51(54)59-45-50(62-52(55)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)47-61-63(56,57)60-46-49(43-53(3,4)5)58-44-48-39-35-34-36-40-48/h34-36,39-40,49-50H,6-33,37-38,41-47H2,1-5H3
InChIKeyCELUTOKOJSVZNV-UHFFFAOYSA-N
MW910.31 g/mol
LogP13.76
Rot. Bonds46

About 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate

2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate (PubChem CID 23265723) has the molecular formula C52H96NO9P and a molecular weight of 910.31 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
PubChem CID23265723
Molecular FormulaC52H96NO9P
Molecular Weight910.31 g/mol
Exact Mass909.68
IUPAC Name2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C[N+](C)(C)C)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H96NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51(54)59-45-50(62-52(55)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)47-61-63(56,57)60-46-49(43-53(3,4)5)58-44-48-39-35-34-36-40-48/h34-36,39-40,49-50H,6-33,37-38,41-47H2,1-5H3
InChIKeyCELUTOKOJSVZNV-UHFFFAOYSA-N
XLogP13.76
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.31
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate (CID 23265723) is 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C[N+](C)(C)C)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
The InChIKey is CELUTOKOJSVZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51(54)59-45-50(62-52(55)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)47-61-63(56,57)60-46-49(43-53(3,4)5)58-44-48-39-35-34-36-40-48/h34-36,39-40,49-50H,6-33,37-38,41-47H2,1-5H3.
What are the key properties of 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate?
2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate has a molecular weight of 910.31 g/mol, XLogP of 13.76, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl [2-phenylmethoxy-3-(trimethylazaniumyl)propyl] phosphate is sourced from PubChem (CID 23265723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).