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

C11H23N2O4P — CID 87142684

IUPAC1,3-diethylimidazol-1-ium;diethyl phosphate
SMILESCCOP(=O)([O-])OCC.CCn1cc[n+](CC)c1
InChIInChI=1S/C7H13N2.C4H11O4P/c1-3-8-5-6-9(4-2)7-8;1-3-7-9(5,6)8-4-2/h5-7H,3-4H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyNILDVBKEQHKFLO-UHFFFAOYSA-M
MW278.29 g/mol
LogP1.34
Rot. Bonds6

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

1,3-diethylimidazol-1-ium;diethyl phosphate (PubChem CID 87142684) has the molecular formula C11H23N2O4P and a molecular weight of 278.29 g/mol. Its IUPAC name is 1,3-diethylimidazol-1-ium;diethyl phosphate.

Molecular Properties

Compound Name1,3-diethylimidazol-1-ium;diethyl phosphate
PubChem CID87142684
Molecular FormulaC11H23N2O4P
Molecular Weight278.29 g/mol
Exact Mass278.14
IUPAC Name1,3-diethylimidazol-1-ium;diethyl phosphate
SMILESCCOP(=O)([O-])OCC.CCn1cc[n+](CC)c1
InChIInChI=1S/C7H13N2.C4H11O4P/c1-3-8-5-6-9(4-2)7-8;1-3-7-9(5,6)8-4-2/h5-7H,3-4H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyNILDVBKEQHKFLO-UHFFFAOYSA-M
XLogP1.34
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.34
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

Zoledronic Acid
CID 68740
1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
Zoledronic acid monohydrate
CID 121586
[2-(Imidazol-1-yl)ethyl]-bisphosphonic acid
CID 23043560
1-Ethyl-3-methyl-1H-imidazol-3-ium diethyl phosphate
CID 53316406
Zoledronic Acid Impurity 8
CID 11000619
1,3-Dimethylimidazolium dimethylphosphate
CID 16069365
Hydroxy-[1-phosphono-2-(3-propylimidazol-1-ium-1-yl)ethyl]phosphinate
CID 71624191
[2-(3-Butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
CID 71624193
Hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
CID 71625848
[2-(3-Ethylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
CID 71625849
1-Ethyl-3-methylimidazolium methyl sulfate
CID 16211409

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylimidazol-1-ium;diethyl phosphate?
The IUPAC name of 1,3-diethylimidazol-1-ium;diethyl phosphate (CID 87142684) is 1,3-diethylimidazol-1-ium;diethyl phosphate.
What is the SMILES notation for 1,3-diethylimidazol-1-ium;diethyl phosphate?
The canonical SMILES for 1,3-diethylimidazol-1-ium;diethyl phosphate is CCOP(=O)([O-])OCC.CCn1cc[n+](CC)c1.
What is the InChIKey of 1,3-diethylimidazol-1-ium;diethyl phosphate?
The InChIKey is NILDVBKEQHKFLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C4H11O4P/c1-3-8-5-6-9(4-2)7-8;1-3-7-9(5,6)8-4-2/h5-7H,3-4H2,1-2H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1.
What are the key properties of 1,3-diethylimidazol-1-ium;diethyl phosphate?
1,3-diethylimidazol-1-ium;diethyl phosphate has a molecular weight of 278.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylimidazol-1-ium;diethyl phosphate is sourced from PubChem (CID 87142684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).