1-butyl-3-methylimidazol-3-ium;methyl carbonate

C10H18N2O3 — CID 71310549

IUPAC1-butyl-3-methylimidazol-3-ium;methyl carbonate
SMILESCCCCn1cc[n+](C)c1.COC(=O)[O-]
InChIInChI=1S/C8H15N2.C2H4O3/c1-3-4-5-10-7-6-9(2)8-10;1-5-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLMNFQNYYIIOYFR-UHFFFAOYSA-M
MW214.27 g/mol
LogP0.09
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;methyl carbonate

1-butyl-3-methylimidazol-3-ium;methyl carbonate (PubChem CID 71310549) has the molecular formula C10H18N2O3 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;methyl carbonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;methyl carbonate
PubChem CID71310549
Molecular FormulaC10H18N2O3
Molecular Weight214.27 g/mol
Exact Mass214.13
IUPAC Name1-butyl-3-methylimidazol-3-ium;methyl carbonate
SMILESCCCCn1cc[n+](C)c1.COC(=O)[O-]
InChIInChI=1S/C8H15N2.C2H4O3/c1-3-4-5-10-7-6-9(2)8-10;1-5-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLMNFQNYYIIOYFR-UHFFFAOYSA-M
XLogP0.09
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methylimidazol-3-ium;methyl carbonate 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;methyl carbonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;methyl carbonate (CID 71310549) is 1-butyl-3-methylimidazol-3-ium;methyl carbonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;methyl carbonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;methyl carbonate is CCCCn1cc[n+](C)c1.COC(=O)[O-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;methyl carbonate?
The InChIKey is LMNFQNYYIIOYFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H4O3/c1-3-4-5-10-7-6-9(2)8-10;1-5-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;methyl carbonate?
1-butyl-3-methylimidazol-3-ium;methyl carbonate has a molecular weight of 214.27 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;methyl carbonate is sourced from PubChem (CID 71310549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).