1-hexyl-1H-imidazol-1-ium chloride

C9H17ClN2 — CID 69016390

IUPAC1-hexyl-1H-imidazol-1-ium chloride
SMILESCCCCCC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C9H16N2.ClH/c1-2-3-4-5-7-11-8-6-10-9-11;/h6,8-9H,2-5,7H2,1H3;1H
InChIKeyFZEAOFWFZZCBBO-UHFFFAOYSA-N
MW188.70 g/mol
LogP-2.03
Rot. Bonds5

About 1-hexyl-1H-imidazol-1-ium chloride

1-hexyl-1H-imidazol-1-ium chloride (PubChem CID 69016390) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 1-hexyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-hexyl-1H-imidazol-1-ium chloride
PubChem CID69016390
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name1-hexyl-1H-imidazol-1-ium chloride
SMILESCCCCCC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C9H16N2.ClH/c1-2-3-4-5-7-11-8-6-10-9-11;/h6,8-9H,2-5,7H2,1H3;1H
InChIKeyFZEAOFWFZZCBBO-UHFFFAOYSA-N
XLogP-2.03
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1H-imidazol-1-ium chloride?
The IUPAC name of 1-hexyl-1H-imidazol-1-ium chloride (CID 69016390) is 1-hexyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-hexyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-hexyl-1H-imidazol-1-ium chloride is CCCCCC[NH+]1C=CN=C1.[Cl-].
What is the InChIKey of 1-hexyl-1H-imidazol-1-ium chloride?
The InChIKey is FZEAOFWFZZCBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.ClH/c1-2-3-4-5-7-11-8-6-10-9-11;/h6,8-9H,2-5,7H2,1H3;1H.
What are the key properties of 1-hexyl-1H-imidazol-1-ium chloride?
1-hexyl-1H-imidazol-1-ium chloride has a molecular weight of 188.70 g/mol, XLogP of -2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 69016390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).