bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate

C13H25N4O4P — CID 69083321

IUPACbis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate
SMILESCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.COP(=O)([O-])[O-]
InChIInChI=1S/2C6H10N2.CH5O4P/c2*1-3-6-7-4-5-8(6)2;1-5-6(2,3)4/h2*4-5H,3H2,1-2H3;1H3,(H2,2,3,4)
InChIKeyDFUNEPYUHFZQLD-UHFFFAOYSA-N
MW332.34 g/mol
LogP-0.74
Rot. Bonds3

About bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate

bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate (PubChem CID 69083321) has the molecular formula C13H25N4O4P and a molecular weight of 332.34 g/mol. Its IUPAC name is bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate.

Molecular Properties

Compound Namebis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate
PubChem CID69083321
Molecular FormulaC13H25N4O4P
Molecular Weight332.34 g/mol
Exact Mass332.16
IUPAC Namebis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate
SMILESCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.COP(=O)([O-])[O-]
InChIInChI=1S/2C6H10N2.CH5O4P/c2*1-3-6-7-4-5-8(6)2;1-5-6(2,3)4/h2*4-5H,3H2,1-2H3;1H3,(H2,2,3,4)
InChIKeyDFUNEPYUHFZQLD-UHFFFAOYSA-N
XLogP-0.74
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
bis(trifluoromethylsulfonyl)azanide;2-ethyl-3-methyl-1H-imidazol-3-ium
CID 23118338
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144966
CID 90333372
CID 90333372
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310
O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride
CID 88646827
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
CID 173474418
3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 69091767

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate?
The IUPAC name of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate (CID 69083321) is bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate.
What is the SMILES notation for bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate?
The canonical SMILES for bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate is CCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.COP(=O)([O-])[O-].
What is the InChIKey of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate?
The InChIKey is DFUNEPYUHFZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2.CH5O4P/c2*1-3-6-7-4-5-8(6)2;1-5-6(2,3)4/h2*4-5H,3H2,1-2H3;1H3,(H2,2,3,4).
What are the key properties of bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate?
bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate has a molecular weight of 332.34 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate is sourced from PubChem (CID 69083321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).