diethyl phosphate;1,2,3-trimethylimidazol-1-ium

C10H21N2O4P — CID 87268880

IUPACdiethyl phosphate;1,2,3-trimethylimidazol-1-ium
SMILESCCOP(=O)([O-])OCC.Cc1n(C)cc[n+]1C
InChIInChI=1S/C6H11N2.C4H11O4P/c1-6-7(2)4-5-8(6)3;1-3-7-9(5,6)8-4-2/h4-5H,1-3H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyMSUTWQOIOJHESU-UHFFFAOYSA-M
MW264.26 g/mol
LogP0.69
Rot. Bonds4

About diethyl phosphate;1,2,3-trimethylimidazol-1-ium

diethyl phosphate;1,2,3-trimethylimidazol-1-ium (PubChem CID 87268880) has the molecular formula C10H21N2O4P and a molecular weight of 264.26 g/mol. Its IUPAC name is diethyl phosphate;1,2,3-trimethylimidazol-1-ium.

Molecular Properties

Compound Namediethyl phosphate;1,2,3-trimethylimidazol-1-ium
PubChem CID87268880
Molecular FormulaC10H21N2O4P
Molecular Weight264.26 g/mol
Exact Mass264.12
IUPAC Namediethyl phosphate;1,2,3-trimethylimidazol-1-ium
SMILESCCOP(=O)([O-])OCC.Cc1n(C)cc[n+]1C
InChIInChI=1S/C6H11N2.C4H11O4P/c1-6-7(2)4-5-8(6)3;1-3-7-9(5,6)8-4-2/h4-5H,1-3H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyMSUTWQOIOJHESU-UHFFFAOYSA-M
XLogP0.69
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.69
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

1,2,3-trimethylimidazol-1-ium
CID 158300454
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium
CID 87431141
disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356
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
bis(trifluoromethylsulfonyl)azanide;1,2,3-trimethylimidazol-1-ium
CID 141479881
3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate
CID 175400762
ethyl hydroxymethyl phosphate
CID 153073426
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015

Frequently Asked Questions

What is the IUPAC name of diethyl phosphate;1,2,3-trimethylimidazol-1-ium?
The IUPAC name of diethyl phosphate;1,2,3-trimethylimidazol-1-ium (CID 87268880) is diethyl phosphate;1,2,3-trimethylimidazol-1-ium.
What is the SMILES notation for diethyl phosphate;1,2,3-trimethylimidazol-1-ium?
The canonical SMILES for diethyl phosphate;1,2,3-trimethylimidazol-1-ium is CCOP(=O)([O-])OCC.Cc1n(C)cc[n+]1C.
What is the InChIKey of diethyl phosphate;1,2,3-trimethylimidazol-1-ium?
The InChIKey is MSUTWQOIOJHESU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C4H11O4P/c1-6-7(2)4-5-8(6)3;1-3-7-9(5,6)8-4-2/h4-5H,1-3H3;3-4H2,1-2H3,(H,5,6)/q+1;/p-1.
What are the key properties of diethyl phosphate;1,2,3-trimethylimidazol-1-ium?
diethyl phosphate;1,2,3-trimethylimidazol-1-ium has a molecular weight of 264.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl phosphate;1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 87268880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).