dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium

C8H19N2O4P — CID 77134730

IUPACdimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium
SMILESCCN1C=C[NH+](C)C1.COP(=O)([O-])OC
InChIInChI=1S/C6H12N2.C2H7O4P/c1-3-8-5-4-7(2)6-8;1-5-7(3,4)6-2/h4-5H,3,6H2,1-2H3;1-2H3,(H,3,4)
InChIKeyVITQXNLPXZIPHQ-UHFFFAOYSA-N
MW238.22 g/mol
LogP-0.99
Rot. Bonds3

About dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium

dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium (PubChem CID 77134730) has the molecular formula C8H19N2O4P and a molecular weight of 238.22 g/mol. Its IUPAC name is dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium.

Molecular Properties

Compound Namedimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium
PubChem CID77134730
Molecular FormulaC8H19N2O4P
Molecular Weight238.22 g/mol
Exact Mass238.11
IUPAC Namedimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium
SMILESCCN1C=C[NH+](C)C1.COP(=O)([O-])OC
InChIInChI=1S/C6H12N2.C2H7O4P/c1-3-8-5-4-7(2)6-8;1-5-7(3,4)6-2/h4-5H,3,6H2,1-2H3;1-2H3,(H,3,4)
InChIKeyVITQXNLPXZIPHQ-UHFFFAOYSA-N
XLogP-0.99
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
The IUPAC name of dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium (CID 77134730) is dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium.
What is the SMILES notation for dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
The canonical SMILES for dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium is CCN1C=C[NH+](C)C1.COP(=O)([O-])OC.
What is the InChIKey of dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
The InChIKey is VITQXNLPXZIPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2H7O4P/c1-3-8-5-4-7(2)6-8;1-5-7(3,4)6-2/h4-5H,3,6H2,1-2H3;1-2H3,(H,3,4).
What are the key properties of dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium has a molecular weight of 238.22 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium is sourced from PubChem (CID 77134730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).