1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate

C11H22N2O4S — CID 87177838

IUPAC1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate
SMILESCCCCn1cc[n+](C)c1.COCCS(=O)(=O)[O-]
InChIInChI=1S/C8H15N2.C3H8O4S/c1-3-4-5-10-7-6-9(2)8-10;1-7-2-3-8(4,5)6/h6-8H,3-5H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyRJMNDNYSRMKWON-UHFFFAOYSA-M
MW278.37 g/mol
LogP0.29
Rot. Bonds6

About 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate

1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate (PubChem CID 87177838) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate
PubChem CID87177838
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate
SMILESCCCCn1cc[n+](C)c1.COCCS(=O)(=O)[O-]
InChIInChI=1S/C8H15N2.C3H8O4S/c1-3-4-5-10-7-6-9(2)8-10;1-7-2-3-8(4,5)6/h6-8H,3-5H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyRJMNDNYSRMKWON-UHFFFAOYSA-M
XLogP0.29
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 ≤ 50.29
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'}

Analyze 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate (CID 87177838) is 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate is CCCCn1cc[n+](C)c1.COCCS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate?
The InChIKey is RJMNDNYSRMKWON-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C3H8O4S/c1-3-4-5-10-7-6-9(2)8-10;1-7-2-3-8(4,5)6/h6-8H,3-5H2,1-2H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate?
1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate has a molecular weight of 278.37 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2-methoxyethanesulfonate is sourced from PubChem (CID 87177838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).