1,4-dibutyl-1H-imidazol-1-ium

C11H21N2+ — CID 154128738

IUPAC1,4-dibutyl-1H-imidazol-1-ium
SMILESCCCCC1=C[NH+](CCCC)C=N1
InChIInChI=1S/C11H20N2/c1-3-5-7-11-9-13(10-12-11)8-6-4-2/h9-10H,3-8H2,1-2H3/p+1
InChIKeySMHJUWAUTXIGNU-UHFFFAOYSA-O
MW181.30 g/mol
LogP1.74
Rot. Bonds6

About 1,4-dibutyl-1H-imidazol-1-ium

1,4-dibutyl-1H-imidazol-1-ium (PubChem CID 154128738) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1,4-dibutyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1,4-dibutyl-1H-imidazol-1-ium
PubChem CID154128738
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1,4-dibutyl-1H-imidazol-1-ium
SMILESCCCCC1=C[NH+](CCCC)C=N1
InChIInChI=1S/C11H20N2/c1-3-5-7-11-9-13(10-12-11)8-6-4-2/h9-10H,3-8H2,1-2H3/p+1
InChIKeySMHJUWAUTXIGNU-UHFFFAOYSA-O
XLogP1.74
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-1H-imidazol-1-ium?
The IUPAC name of 1,4-dibutyl-1H-imidazol-1-ium (CID 154128738) is 1,4-dibutyl-1H-imidazol-1-ium.
What is the SMILES notation for 1,4-dibutyl-1H-imidazol-1-ium?
The canonical SMILES for 1,4-dibutyl-1H-imidazol-1-ium is CCCCC1=C[NH+](CCCC)C=N1.
What is the InChIKey of 1,4-dibutyl-1H-imidazol-1-ium?
The InChIKey is SMHJUWAUTXIGNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2/c1-3-5-7-11-9-13(10-12-11)8-6-4-2/h9-10H,3-8H2,1-2H3/p+1.
What are the key properties of 1,4-dibutyl-1H-imidazol-1-ium?
1,4-dibutyl-1H-imidazol-1-ium has a molecular weight of 181.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-1H-imidazol-1-ium is sourced from PubChem (CID 154128738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).