diethyl phosphate;1,3-dimethylimidazol-1-ium

C9H19N2O4P — CID 89414393

IUPACdiethyl phosphate;1,3-dimethylimidazol-1-ium
SMILESCCOP(=O)([O-])OCC.Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C4H11O4P/c1-6-3-4-7(2)5-6;1-3-7-9(5,6)8-4-2/h3-5H,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyISIZXIRPMGRQEH-UHFFFAOYSA-M
MW250.23 g/mol
LogP0.38
Rot. Bonds4

About diethyl phosphate;1,3-dimethylimidazol-1-ium

diethyl phosphate;1,3-dimethylimidazol-1-ium (PubChem CID 89414393) has the molecular formula C9H19N2O4P and a molecular weight of 250.23 g/mol. Its IUPAC name is diethyl phosphate;1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Namediethyl phosphate;1,3-dimethylimidazol-1-ium
PubChem CID89414393
Molecular FormulaC9H19N2O4P
Molecular Weight250.23 g/mol
Exact Mass250.11
IUPAC Namediethyl phosphate;1,3-dimethylimidazol-1-ium
SMILESCCOP(=O)([O-])OCC.Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C4H11O4P/c1-6-3-4-7(2)5-6;1-3-7-9(5,6)8-4-2/h3-5H,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyISIZXIRPMGRQEH-UHFFFAOYSA-M
XLogP0.38
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 ≤ 50.38
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

bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
CID 160712231
1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
CID 175197443
diethyl phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 87059909
diethyl phosphate;1,2,3-trimethylimidazol-1-ium
CID 87268880
1,3-dimethylimidazol-1-ium;ethane
CID 90798185
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102

Frequently Asked Questions

What is the IUPAC name of diethyl phosphate;1,3-dimethylimidazol-1-ium?
The IUPAC name of diethyl phosphate;1,3-dimethylimidazol-1-ium (CID 89414393) is diethyl phosphate;1,3-dimethylimidazol-1-ium.
What is the SMILES notation for diethyl phosphate;1,3-dimethylimidazol-1-ium?
The canonical SMILES for diethyl phosphate;1,3-dimethylimidazol-1-ium is CCOP(=O)([O-])OCC.Cn1cc[n+](C)c1.
What is the InChIKey of diethyl phosphate;1,3-dimethylimidazol-1-ium?
The InChIKey is ISIZXIRPMGRQEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N2.C4H11O4P/c1-6-3-4-7(2)5-6;1-3-7-9(5,6)8-4-2/h3-5H,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1.
What are the key properties of diethyl phosphate;1,3-dimethylimidazol-1-ium?
diethyl phosphate;1,3-dimethylimidazol-1-ium has a molecular weight of 250.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl phosphate;1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 89414393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).