1-butyl-1-methylimidazol-1-ium chloride

C8H15ClN2 — CID 11019372

IUPAC1-butyl-1-methylimidazol-1-ium chloride
SMILESCCCC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C8H15N2.ClH/c1-3-4-6-10(2)7-5-9-8-10;/h5,7-8H,3-4,6H2,1-2H3;1H/q+1;/p-1
InChIKeyOCVUKWHYJSLSAX-UHFFFAOYSA-M
MW174.67 g/mol
LogP-1.25
Rot. Bonds3

About 1-butyl-1-methylimidazol-1-ium chloride

1-butyl-1-methylimidazol-1-ium chloride (PubChem CID 11019372) has the molecular formula C8H15ClN2 and a molecular weight of 174.67 g/mol. Its IUPAC name is 1-butyl-1-methylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-butyl-1-methylimidazol-1-ium chloride
PubChem CID11019372
Molecular FormulaC8H15ClN2
Molecular Weight174.67 g/mol
Exact Mass174.09
IUPAC Name1-butyl-1-methylimidazol-1-ium chloride
SMILESCCCC[N+]1(C)C=CN=C1.[Cl-]
InChIInChI=1S/C8H15N2.ClH/c1-3-4-6-10(2)7-5-9-8-10;/h5,7-8H,3-4,6H2,1-2H3;1H/q+1;/p-1
InChIKeyOCVUKWHYJSLSAX-UHFFFAOYSA-M
XLogP-1.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylimidazol-1-ium chloride?
The IUPAC name of 1-butyl-1-methylimidazol-1-ium chloride (CID 11019372) is 1-butyl-1-methylimidazol-1-ium chloride.
What is the SMILES notation for 1-butyl-1-methylimidazol-1-ium chloride?
The canonical SMILES for 1-butyl-1-methylimidazol-1-ium chloride is CCCC[N+]1(C)C=CN=C1.[Cl-].
What is the InChIKey of 1-butyl-1-methylimidazol-1-ium chloride?
The InChIKey is OCVUKWHYJSLSAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.ClH/c1-3-4-6-10(2)7-5-9-8-10;/h5,7-8H,3-4,6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-methylimidazol-1-ium chloride?
1-butyl-1-methylimidazol-1-ium chloride has a molecular weight of 174.67 g/mol, XLogP of -1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylimidazol-1-ium chloride is sourced from PubChem (CID 11019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).