diethyl phosphate;1-ethyl-3-methylimidazol-3-ium

C10H21N2O4P — CID 53316406

IUPACdiethyl phosphate;1-ethyl-3-methylimidazol-3-ium
SMILESCCOP(=O)([O-])OCC.CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C4H11O4P/c1-3-8-5-4-7(2)6-8;1-3-7-9(5,6)8-4-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyHQWOEDCLDNFWEV-UHFFFAOYSA-M
MW264.26 g/mol
LogP0.86
Rot. Bonds5

About diethyl phosphate;1-ethyl-3-methylimidazol-3-ium

diethyl phosphate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 53316406) has the molecular formula C10H21N2O4P and a molecular weight of 264.26 g/mol. Its IUPAC name is diethyl phosphate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namediethyl phosphate;1-ethyl-3-methylimidazol-3-ium
PubChem CID53316406
Molecular FormulaC10H21N2O4P
Molecular Weight264.26 g/mol
Exact Mass264.12
IUPAC Namediethyl phosphate;1-ethyl-3-methylimidazol-3-ium
SMILESCCOP(=O)([O-])OCC.CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C4H11O4P/c1-3-8-5-4-7(2)6-8;1-3-7-9(5,6)8-4-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyHQWOEDCLDNFWEV-UHFFFAOYSA-M
XLogP0.86
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl phosphate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of diethyl phosphate;1-ethyl-3-methylimidazol-3-ium (CID 53316406) is diethyl phosphate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for diethyl phosphate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for diethyl phosphate;1-ethyl-3-methylimidazol-3-ium is CCOP(=O)([O-])OCC.CCn1cc[n+](C)c1.
What is the InChIKey of diethyl phosphate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is HQWOEDCLDNFWEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C4H11O4P/c1-3-8-5-4-7(2)6-8;1-3-7-9(5,6)8-4-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1.
What are the key properties of diethyl phosphate;1-ethyl-3-methylimidazol-3-ium?
diethyl phosphate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 264.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl phosphate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 53316406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).