2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride

C11H23ClNO6P — CID 11056654

IUPAC2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride
SMILESC=C(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H22NO6P.ClH/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;/h1,6-9H2,2-5H3;1H
InChIKeyYRHFOOOTISEDHZ-UHFFFAOYSA-N
MW331.73 g/mol
LogP-2.05
Rot. Bonds9

About 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride

2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride (PubChem CID 11056654) has the molecular formula C11H23ClNO6P and a molecular weight of 331.73 g/mol. Its IUPAC name is 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride
PubChem CID11056654
Molecular FormulaC11H23ClNO6P
Molecular Weight331.73 g/mol
Exact Mass331.10
IUPAC Name2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride
SMILESC=C(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H22NO6P.ClH/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;/h1,6-9H2,2-5H3;1H
InChIKeyYRHFOOOTISEDHZ-UHFFFAOYSA-N
XLogP-2.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 5-2.05
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 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride?
The IUPAC name of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride (CID 11056654) is 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride is C=C(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride?
The InChIKey is YRHFOOOTISEDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO6P.ClH/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;/h1,6-9H2,2-5H3;1H.
What are the key properties of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride?
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride has a molecular weight of 331.73 g/mol, XLogP of -2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 11056654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).