[3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H48NO7P — CID 10414239

IUPAC[3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(COCCCCCCCCCCC(O)c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H48NO7P/c1-27(2,3)19-21-33-35(29,30)34-23-25(31-4)22-32-20-15-10-8-6-5-7-9-14-18-26(28)24-16-12-11-13-17-24/h11-13,16-17,25-26,28H,5-10,14-15,18-23H2,1-4H3
InChIKeyQJQUHKJNZZIVDW-UHFFFAOYSA-N
MW517.64 g/mol
LogP4.47
Rot. Bonds22

About [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10414239) has the molecular formula C26H48NO7P and a molecular weight of 517.64 g/mol. Its IUPAC name is [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10414239
Molecular FormulaC26H48NO7P
Molecular Weight517.64 g/mol
Exact Mass517.32
IUPAC Name[3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(COCCCCCCCCCCC(O)c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H48NO7P/c1-27(2,3)19-21-33-35(29,30)34-23-25(31-4)22-32-20-15-10-8-6-5-7-9-14-18-26(28)24-16-12-11-13-17-24/h11-13,16-17,25-26,28H,5-10,14-15,18-23H2,1-4H3
InChIKeyQJQUHKJNZZIVDW-UHFFFAOYSA-N
XLogP4.47
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10414239) is [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is COC(COCCCCCCCCCCC(O)c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QJQUHKJNZZIVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NO7P/c1-27(2,3)19-21-33-35(29,30)34-23-25(31-4)22-32-20-15-10-8-6-5-7-9-14-18-26(28)24-16-12-11-13-17-24/h11-13,16-17,25-26,28H,5-10,14-15,18-23H2,1-4H3.
What are the key properties of [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 517.64 g/mol, XLogP of 4.47, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(11-hydroxy-11-phenylundecoxy)-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10414239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).