1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate

C14H24NO4P — CID 3040937

IUPAC1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCC(OP(=O)([O-])OCC[N+](C)(C)C)c1ccccc1
InChIInChI=1S/C14H24NO4P/c1-5-14(13-9-7-6-8-10-13)19-20(16,17)18-12-11-15(2,3)4/h6-10,14H,5,11-12H2,1-4H3
InChIKeyVJEBAFRDZSPKBD-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.35
Rot. Bonds8

About 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate

1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 3040937) has the molecular formula C14H24NO4P and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID3040937
Molecular FormulaC14H24NO4P
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Name1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCC(OP(=O)([O-])OCC[N+](C)(C)C)c1ccccc1
InChIInChI=1S/C14H24NO4P/c1-5-14(13-9-7-6-8-10-13)19-20(16,17)18-12-11-15(2,3)4/h6-10,14H,5,11-12H2,1-4H3
InChIKeyVJEBAFRDZSPKBD-UHFFFAOYSA-N
XLogP2.35
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate (CID 3040937) is 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate is CCC(OP(=O)([O-])OCC[N+](C)(C)C)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VJEBAFRDZSPKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO4P/c1-5-14(13-9-7-6-8-10-13)19-20(16,17)18-12-11-15(2,3)4/h6-10,14H,5,11-12H2,1-4H3.
What are the key properties of 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate?
1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 301.32 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 3040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).