diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium

C13H27NO6P+ — CID 19378236

IUPACdiethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium
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/p+1
InChIKeyBNNLYGSHMDBSFC-UHFFFAOYSA-O
MW324.33 g/mol
LogP1.73
Rot. Bonds11

About diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium

diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium (PubChem CID 19378236) has the molecular formula C13H27NO6P+ and a molecular weight of 324.33 g/mol. Its IUPAC name is diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium
PubChem CID19378236
Molecular FormulaC13H27NO6P+
Molecular Weight324.33 g/mol
Exact Mass324.16
IUPAC Namediethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium
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/p+1
InChIKeyBNNLYGSHMDBSFC-UHFFFAOYSA-O
XLogP1.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium?
The IUPAC name of diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium (CID 19378236) is diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium?
The canonical SMILES for diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium is C=C(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(CC)CC.
What is the InChIKey of diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium?
The InChIKey is BNNLYGSHMDBSFC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium?
diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium has a molecular weight of 324.33 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl]-methylazanium is sourced from PubChem (CID 19378236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).