2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate

C7H15N2O4P — CID 67149138

IUPAC2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate
SMILESCOP(=O)([O-])OC.Cc1[nH]cc[n+]1C
InChIInChI=1S/C5H8N2.C2H7O4P/c1-5-6-3-4-7(5)2;1-5-7(3,4)6-2/h3-4H,1-2H3;1-2H3,(H,3,4)
InChIKeyZXIIJFIFQBKWJN-UHFFFAOYSA-N
MW222.18 g/mol
LogP-0.10
Rot. Bonds2

About 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate

2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate (PubChem CID 67149138) has the molecular formula C7H15N2O4P and a molecular weight of 222.18 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate
PubChem CID67149138
Molecular FormulaC7H15N2O4P
Molecular Weight222.18 g/mol
Exact Mass222.08
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate
SMILESCOP(=O)([O-])OC.Cc1[nH]cc[n+]1C
InChIInChI=1S/C5H8N2.C2H7O4P/c1-5-6-3-4-7(5)2;1-5-7(3,4)6-2/h3-4H,1-2H3;1-2H3,(H,3,4)
InChIKeyZXIIJFIFQBKWJN-UHFFFAOYSA-N
XLogP-0.10
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate (CID 67149138) is 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate is COP(=O)([O-])OC.Cc1[nH]cc[n+]1C.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate?
The InChIKey is ZXIIJFIFQBKWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2H7O4P/c1-5-6-3-4-7(5)2;1-5-7(3,4)6-2/h3-4H,1-2H3;1-2H3,(H,3,4).
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate?
2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate has a molecular weight of 222.18 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium;dimethyl phosphate is sourced from PubChem (CID 67149138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).