2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate

C13H26NO6P — CID 19378235

IUPAC2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate
SMILESC=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(CC)CC
InChIInChI=1S/C13H26NO6P/c1-6-14(5,7-2)8-9-19-21(16,17)20-11-10-18-13(15)12(3)4/h3,6-11H2,1-2,4-5H3
InChIKeyBNNLYGSHMDBSFC-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.09
Rot. Bonds11

About 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate

2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate (PubChem CID 19378235) has the molecular formula C13H26NO6P and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate.

Molecular Properties

Compound Name2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate
PubChem CID19378235
Molecular FormulaC13H26NO6P
Molecular Weight323.33 g/mol
Exact Mass323.15
IUPAC Name2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate
SMILESC=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(CC)CC
InChIInChI=1S/C13H26NO6P/c1-6-14(5,7-2)8-9-19-21(16,17)20-11-10-18-13(15)12(3)4/h3,6-11H2,1-2,4-5H3
InChIKeyBNNLYGSHMDBSFC-UHFFFAOYSA-N
XLogP1.09
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate?
The IUPAC name of 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate (CID 19378235) is 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate.
What is the SMILES notation for 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate?
The canonical SMILES for 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate is C=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(CC)CC.
What is the InChIKey of 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate?
The InChIKey is BNNLYGSHMDBSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO6P/c1-6-14(5,7-2)8-9-19-21(16,17)20-11-10-18-13(15)12(3)4/h3,6-11H2,1-2,4-5H3.
What are the key properties of 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate?
2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate has a molecular weight of 323.33 g/mol, XLogP of 1.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethyl(methyl)azaniumyl]ethyl 2-(2-methylprop-2-enoyloxy)ethyl phosphate is sourced from PubChem (CID 19378235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).