1-butyl-4-methyl-1H-imidazol-1-ium chloride

C8H15ClN2 — CID 161535658

IUPAC1-butyl-4-methyl-1H-imidazol-1-ium chloride
SMILESCCCC[NH+]1C=C(N=C1)C.[Cl-]
InChIInChI=1S/C8H14N2.ClH/c1-3-4-5-10-6-8(2)9-7-10;/h6-7H,3-5H2,1-2H3;1H
InChIKeyWLEXDTWHSTZPMH-UHFFFAOYSA-N
MW174.67 g/mol
LogP—
Rot. Bonds3

About 1-butyl-4-methyl-1H-imidazol-1-ium chloride

1-butyl-4-methyl-1H-imidazol-1-ium chloride (PubChem CID 161535658) has the molecular formula C8H15ClN2 and a molecular weight of 174.67 g/mol. Its IUPAC name is 1-butyl-4-methyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-butyl-4-methyl-1H-imidazol-1-ium chloride
PubChem CID161535658
Molecular FormulaC8H15ClN2
Molecular Weight174.67 g/mol
Exact Mass174.09
IUPAC Name1-butyl-4-methyl-1H-imidazol-1-ium chloride
SMILESCCCC[NH+]1C=C(N=C1)C.[Cl-]
InChIInChI=1S/C8H14N2.ClH/c1-3-4-5-10-6-8(2)9-7-10;/h6-7H,3-5H2,1-2H3;1H
InChIKeyWLEXDTWHSTZPMH-UHFFFAOYSA-N
XLogP—
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity159

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-1H-imidazol-1-ium chloride?
The IUPAC name of 1-butyl-4-methyl-1H-imidazol-1-ium chloride (CID 161535658) is 1-butyl-4-methyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-butyl-4-methyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-butyl-4-methyl-1H-imidazol-1-ium chloride is CCCC[NH+]1C=C(N=C1)C.[Cl-].
What is the InChIKey of 1-butyl-4-methyl-1H-imidazol-1-ium chloride?
The InChIKey is WLEXDTWHSTZPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.ClH/c1-3-4-5-10-6-8(2)9-7-10;/h6-7H,3-5H2,1-2H3;1H.
What are the key properties of 1-butyl-4-methyl-1H-imidazol-1-ium chloride?
1-butyl-4-methyl-1H-imidazol-1-ium chloride has a molecular weight of 174.67 g/mol, XLogP of not available, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 161535658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).