ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate

C8H19NO5P+ — CID 134215329

IUPACethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[N+]1(C)CCOCC1
InChIInChI=1S/C8H18NO5P/c1-3-13-15(10,11)14-8-9(2)4-6-12-7-5-9/h3-8H2,1-2H3/p+1
InChIKeyXYCVSRJPIDQTDX-UHFFFAOYSA-O
MW240.22 g/mol
LogP0.57
Rot. Bonds5

About ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate

ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate (PubChem CID 134215329) has the molecular formula C8H19NO5P+ and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Nameethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate
PubChem CID134215329
Molecular FormulaC8H19NO5P+
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nameethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[N+]1(C)CCOCC1
InChIInChI=1S/C8H18NO5P/c1-3-13-15(10,11)14-8-9(2)4-6-12-7-5-9/h3-8H2,1-2H3/p+1
InChIKeyXYCVSRJPIDQTDX-UHFFFAOYSA-O
XLogP0.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
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 ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate?
The IUPAC name of ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate (CID 134215329) is ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate.
What is the SMILES notation for ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate?
The canonical SMILES for ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate is CCOP(=O)(O)OC[N+]1(C)CCOCC1.
What is the InChIKey of ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate?
The InChIKey is XYCVSRJPIDQTDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18NO5P/c1-3-13-15(10,11)14-8-9(2)4-6-12-7-5-9/h3-8H2,1-2H3/p+1.
What are the key properties of ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate?
ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate has a molecular weight of 240.22 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-methylmorpholin-4-ium-4-yl)methyl hydrogen phosphate is sourced from PubChem (CID 134215329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).