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

C13H27NO7P+ — CID 87080064

IUPAC2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCCOCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C13H26NO7P/c1-12(2)13(15)19-10-8-18-9-11-21-22(16,17)20-7-6-14(3,4)5/h1,6-11H2,2-5H3/p+1
InChIKeyYNNYTCSBXAUFND-UHFFFAOYSA-O
MW340.33 g/mol
LogP0.96
Rot. Bonds12

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

2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 87080064) has the molecular formula C13H27NO7P+ and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID87080064
Molecular FormulaC13H27NO7P+
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Name2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OCCOCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C13H26NO7P/c1-12(2)13(15)19-10-8-18-9-11-21-22(16,17)20-7-6-14(3,4)5/h1,6-11H2,2-5H3/p+1
InChIKeyYNNYTCSBXAUFND-UHFFFAOYSA-O
XLogP0.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium (CID 87080064) is 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OCCOCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YNNYTCSBXAUFND-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26NO7P/c1-12(2)13(15)19-10-8-18-9-11-21-22(16,17)20-7-6-14(3,4)5/h1,6-11H2,2-5H3/p+1.
What are the key properties of 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 340.33 g/mol, XLogP of 0.96, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87080064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).