1-hexyl-3-methylimidazol-3-ium;methyl sulfate

C11H22N2O4S — CID 86645094

IUPAC1-hexyl-3-methylimidazol-3-ium;methyl sulfate
SMILESCCCCCCn1cc[n+](C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C10H19N2.CH4O4S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5-6(2,3)4/h8-10H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPVPYAMQKKCCJGC-UHFFFAOYSA-M
MW278.37 g/mol
LogP0.99
Rot. Bonds6

About 1-hexyl-3-methylimidazol-3-ium;methyl sulfate

1-hexyl-3-methylimidazol-3-ium;methyl sulfate (PubChem CID 86645094) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name1-hexyl-3-methylimidazol-3-ium;methyl sulfate
PubChem CID86645094
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name1-hexyl-3-methylimidazol-3-ium;methyl sulfate
SMILESCCCCCCn1cc[n+](C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C10H19N2.CH4O4S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5-6(2,3)4/h8-10H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPVPYAMQKKCCJGC-UHFFFAOYSA-M
XLogP0.99
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazol-3-ium;methyl sulfate?
The IUPAC name of 1-hexyl-3-methylimidazol-3-ium;methyl sulfate (CID 86645094) is 1-hexyl-3-methylimidazol-3-ium;methyl sulfate.
What is the SMILES notation for 1-hexyl-3-methylimidazol-3-ium;methyl sulfate?
The canonical SMILES for 1-hexyl-3-methylimidazol-3-ium;methyl sulfate is CCCCCCn1cc[n+](C)c1.COS(=O)(=O)[O-].
What is the InChIKey of 1-hexyl-3-methylimidazol-3-ium;methyl sulfate?
The InChIKey is PVPYAMQKKCCJGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.CH4O4S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5-6(2,3)4/h8-10H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-hexyl-3-methylimidazol-3-ium;methyl sulfate?
1-hexyl-3-methylimidazol-3-ium;methyl sulfate has a molecular weight of 278.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazol-3-ium;methyl sulfate is sourced from PubChem (CID 86645094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).