1-hexyl-3-methylimidazol-3-ium;methanesulfonate

C11H22N2O3S — CID 23636462

IUPAC1-hexyl-3-methylimidazol-3-ium;methanesulfonate
SMILESCCCCCCn1cc[n+](C)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C10H19N2.CH4O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5(2,3)4/h8-10H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGTPZCCOOMJJTBP-UHFFFAOYSA-M
MW262.38 g/mol
LogP1.05
Rot. Bonds5

About 1-hexyl-3-methylimidazol-3-ium;methanesulfonate

1-hexyl-3-methylimidazol-3-ium;methanesulfonate (PubChem CID 23636462) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazol-3-ium;methanesulfonate.

Molecular Properties

Compound Name1-hexyl-3-methylimidazol-3-ium;methanesulfonate
PubChem CID23636462
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Name1-hexyl-3-methylimidazol-3-ium;methanesulfonate
SMILESCCCCCCn1cc[n+](C)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C10H19N2.CH4O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5(2,3)4/h8-10H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGTPZCCOOMJJTBP-UHFFFAOYSA-M
XLogP1.05
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Pentyl-1H-imidazole
CID 529334
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1-Dodecylimidazole
CID 78002
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Decyl-3-methylimidazolium chloride
CID 2734225
1-Hexyl-3-methylimidazolium Iodide
CID 12036651
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazol-3-ium;methanesulfonate?
The IUPAC name of 1-hexyl-3-methylimidazol-3-ium;methanesulfonate (CID 23636462) is 1-hexyl-3-methylimidazol-3-ium;methanesulfonate.
What is the SMILES notation for 1-hexyl-3-methylimidazol-3-ium;methanesulfonate?
The canonical SMILES for 1-hexyl-3-methylimidazol-3-ium;methanesulfonate is CCCCCCn1cc[n+](C)c1.CS(=O)(=O)[O-].
What is the InChIKey of 1-hexyl-3-methylimidazol-3-ium;methanesulfonate?
The InChIKey is GTPZCCOOMJJTBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.CH4O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5(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;methanesulfonate?
1-hexyl-3-methylimidazol-3-ium;methanesulfonate has a molecular weight of 262.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazol-3-ium;methanesulfonate is sourced from PubChem (CID 23636462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).