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

C9H19N2O4P — CID 175197443

IUPAC1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
SMILESCCOP(=O)([O-])OC.CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H9O4P/c1-3-8-5-4-7(2)6-8;1-3-7-8(4,5)6-2/h4-6H,3H2,1-2H3;3H2,1-2H3,(H,4,5)/q+1;/p-1
InChIKeyMRJNGJFLLCBCKV-UHFFFAOYSA-M
MW250.23 g/mol
LogP0.47
Rot. Bonds4

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

1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate (PubChem CID 175197443) has the molecular formula C9H19N2O4P and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
PubChem CID175197443
Molecular FormulaC9H19N2O4P
Molecular Weight250.23 g/mol
Exact Mass250.11
IUPAC Name1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
SMILESCCOP(=O)([O-])OC.CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H9O4P/c1-3-8-5-4-7(2)6-8;1-3-7-8(4,5)6-2/h4-6H,3H2,1-2H3;3H2,1-2H3,(H,4,5)/q+1;/p-1
InChIKeyMRJNGJFLLCBCKV-UHFFFAOYSA-M
XLogP0.47
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.47
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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Related Compounds

ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
dioxido-oxo-pentyl-λ5-phosphane;bis(1-ethyl-3-methylimidazol-3-ium)
CID 153326203
bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine
CID 178182737
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate
CID 58868462
sodium ethyl methyl phosphate
CID 134607083

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate (CID 175197443) is 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate is CCOP(=O)([O-])OC.CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate?
The InChIKey is MRJNGJFLLCBCKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H9O4P/c1-3-8-5-4-7(2)6-8;1-3-7-8(4,5)6-2/h4-6H,3H2,1-2H3;3H2,1-2H3,(H,4,5)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate?
1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate has a molecular weight of 250.23 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate is sourced from PubChem (CID 175197443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).