methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium

C8H16N2O4S — CID 87482091

IUPACmethanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOC(C)n1cc[n+](C)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C7H13N2O.CH4O3S/c1-7(10-3)9-5-4-8(2)6-9;1-5(2,3)4/h4-7H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGKBXCNRSRGZDKZ-UHFFFAOYSA-M
MW236.29 g/mol
LogP-0.36
Rot. Bonds2

About methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium

methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium (PubChem CID 87482091) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Namemethanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium
PubChem CID87482091
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOC(C)n1cc[n+](C)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C7H13N2O.CH4O3S/c1-7(10-3)9-5-4-8(2)6-9;1-5(2,3)4/h4-7H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGKBXCNRSRGZDKZ-UHFFFAOYSA-M
XLogP-0.36
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
3-methyl-1-vinyl-1H-imidazolium methyl sulphate
CID 168565
1-Ethyl-3-methylimidazolium hydrogen sulfate
CID 16217215
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
Nsc-747123
CID 12040511
1-Ethyl-3-methylimidazolium methyl sulfate
CID 16211409
N-Methylsulfonylimidazole
CID 521009
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
1,3-Dimethylimidazolium methanesulfonate
CID 11412872

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The IUPAC name of methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium (CID 87482091) is methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The canonical SMILES for methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium is COC(C)n1cc[n+](C)c1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The InChIKey is GKBXCNRSRGZDKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.CH4O3S/c1-7(10-3)9-5-4-8(2)6-9;1-5(2,3)4/h4-7H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium has a molecular weight of 236.29 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-(1-methoxyethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 87482091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).