1,1-dihexylimidazol-1-ium

C15H29N2+ — CID 19358922

IUPAC1,1-dihexylimidazol-1-ium
SMILESCCCCCC[N+]1(CCCCCC)C=CN=C1
InChIInChI=1S/C15H29N2/c1-3-5-7-9-12-17(14-11-16-15-17)13-10-8-6-4-2/h11,14-15H,3-10,12-13H2,1-2H3/q+1
InChIKeyBZTRLRIZVCZTMG-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.48
Rot. Bonds10

About 1,1-dihexylimidazol-1-ium

1,1-dihexylimidazol-1-ium (PubChem CID 19358922) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is 1,1-dihexylimidazol-1-ium.

Molecular Properties

Compound Name1,1-dihexylimidazol-1-ium
PubChem CID19358922
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name1,1-dihexylimidazol-1-ium
SMILESCCCCCC[N+]1(CCCCCC)C=CN=C1
InChIInChI=1S/C15H29N2/c1-3-5-7-9-12-17(14-11-16-15-17)13-10-8-6-4-2/h11,14-15H,3-10,12-13H2,1-2H3/q+1
InChIKeyBZTRLRIZVCZTMG-UHFFFAOYSA-N
XLogP4.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihexylimidazol-1-ium?
The IUPAC name of 1,1-dihexylimidazol-1-ium (CID 19358922) is 1,1-dihexylimidazol-1-ium.
What is the SMILES notation for 1,1-dihexylimidazol-1-ium?
The canonical SMILES for 1,1-dihexylimidazol-1-ium is CCCCCC[N+]1(CCCCCC)C=CN=C1.
What is the InChIKey of 1,1-dihexylimidazol-1-ium?
The InChIKey is BZTRLRIZVCZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2/c1-3-5-7-9-12-17(14-11-16-15-17)13-10-8-6-4-2/h11,14-15H,3-10,12-13H2,1-2H3/q+1.
What are the key properties of 1,1-dihexylimidazol-1-ium?
1,1-dihexylimidazol-1-ium has a molecular weight of 237.41 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexylimidazol-1-ium is sourced from PubChem (CID 19358922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).