(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate

C12H24N2O4S — CID 87178062

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)CCOCC
InChIInChI=1S/C12H24N2O4S/c1-4-6-7-14-9-8-13(3)12(14)18-19(15,16)11-10-17-5-2/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyPGJCQPSXPYHVHI-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.17
Rot. Bonds9

About (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate

(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate (PubChem CID 87178062) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate
PubChem CID87178062
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)CCOCC
InChIInChI=1S/C12H24N2O4S/c1-4-6-7-14-9-8-13(3)12(14)18-19(15,16)11-10-17-5-2/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyPGJCQPSXPYHVHI-UHFFFAOYSA-N
XLogP1.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate 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-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate (CID 87178062) is (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate is CCCCN1C=CN(C)C1OS(=O)(=O)CCOCC.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate?
The InChIKey is PGJCQPSXPYHVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-6-7-14-9-8-13(3)12(14)18-19(15,16)11-10-17-5-2/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate is sourced from PubChem (CID 87178062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).