1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate

C9H20N2O4S — CID 174776807

IUPAC1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate
SMILESCCCC[N+]1(C)C=NCC1.COS(=O)(=O)[O-]
InChIInChI=1S/C8H17N2.CH4O4S/c1-3-4-6-10(2)7-5-9-8-10;1-5-6(2,3)4/h8H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMVGTVNGLWJCPTK-UHFFFAOYSA-M
MW252.34 g/mol
LogP0.37
Rot. Bonds4

About 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate

1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate (PubChem CID 174776807) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate
PubChem CID174776807
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate
SMILESCCCC[N+]1(C)C=NCC1.COS(=O)(=O)[O-]
InChIInChI=1S/C8H17N2.CH4O4S/c1-3-4-6-10(2)7-5-9-8-10;1-5-6(2,3)4/h8H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMVGTVNGLWJCPTK-UHFFFAOYSA-M
XLogP0.37
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
The IUPAC name of 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate (CID 174776807) is 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate.
What is the SMILES notation for 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
The canonical SMILES for 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate is CCCC[N+]1(C)C=NCC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
The InChIKey is MVGTVNGLWJCPTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2.CH4O4S/c1-3-4-6-10(2)7-5-9-8-10;1-5-6(2,3)4/h8H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate has a molecular weight of 252.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate is sourced from PubChem (CID 174776807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).