1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate

C14H24NO4P — CID 3040935

IUPAC1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCc1ccc(C(C)OP(=O)([O-])OCC[N+](C)(C)C)cc1
InChIInChI=1S/C14H24NO4P/c1-12-6-8-14(9-7-12)13(2)19-20(16,17)18-11-10-15(3,4)5/h6-9,13H,10-11H2,1-5H3
InChIKeySUVRFRNCJCKPME-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.26
Rot. Bonds7

About 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate

1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 3040935) has the molecular formula C14H24NO4P and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID3040935
Molecular FormulaC14H24NO4P
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Name1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCc1ccc(C(C)OP(=O)([O-])OCC[N+](C)(C)C)cc1
InChIInChI=1S/C14H24NO4P/c1-12-6-8-14(9-7-12)13(2)19-20(16,17)18-11-10-15(3,4)5/h6-9,13H,10-11H2,1-5H3
InChIKeySUVRFRNCJCKPME-UHFFFAOYSA-N
XLogP2.26
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.26
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-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 3040935) is 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate is Cc1ccc(C(C)OP(=O)([O-])OCC[N+](C)(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SUVRFRNCJCKPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO4P/c1-12-6-8-14(9-7-12)13(2)19-20(16,17)18-11-10-15(3,4)5/h6-9,13H,10-11H2,1-5H3.
What are the key properties of 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 301.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 3040935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).