2-hexyl-1H-imidazol-1-ium

C9H17N2+ — CID 23295402

IUPAC2-hexyl-1H-imidazol-1-ium
SMILESCCCCCCC1=NC=C[NH2+]1
InChIInChI=1S/C9H16N2/c1-2-3-4-5-6-9-10-7-8-11-9/h7-8H,2-6H2,1H3,(H,10,11)/p+1
InChIKeyDAPXOJOQSNBLKY-UHFFFAOYSA-O
MW153.25 g/mol
LogP1.40
Rot. Bonds5

About 2-hexyl-1H-imidazol-1-ium

2-hexyl-1H-imidazol-1-ium (PubChem CID 23295402) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-hexyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name2-hexyl-1H-imidazol-1-ium
PubChem CID23295402
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name2-hexyl-1H-imidazol-1-ium
SMILESCCCCCCC1=NC=C[NH2+]1
InChIInChI=1S/C9H16N2/c1-2-3-4-5-6-9-10-7-8-11-9/h7-8H,2-6H2,1H3,(H,10,11)/p+1
InChIKeyDAPXOJOQSNBLKY-UHFFFAOYSA-O
XLogP1.40
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.40
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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Related Compounds

2-nonyl-1H-1,3-diazepine
CID 91448328
2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-butyl-1-methyl-1H-imidazol-1-ium chloride
CID 66620565
2-butyl-1-methyl-1H-imidazol-1-ium bromide
CID 66620666
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
2-butyl-1-methyl-1H-imidazol-1-ium iodide
CID 66714320
2-butyl-1-methyl-1H-imidazol-1-ium hydroxide
CID 66932678
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748
2-Hexyl-1,1-dimethylimidazol-1-ium iodide
CID 66987737
2-Heptyl-1,1-dimethylimidazol-1-ium
CID 67205540
2-pentyl-1H-1,3-diazepine
CID 67931914
1-methyl-2-tetradecyl-1H-imidazol-1-ium chloride
CID 68115153

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1H-imidazol-1-ium?
The IUPAC name of 2-hexyl-1H-imidazol-1-ium (CID 23295402) is 2-hexyl-1H-imidazol-1-ium.
What is the SMILES notation for 2-hexyl-1H-imidazol-1-ium?
The canonical SMILES for 2-hexyl-1H-imidazol-1-ium is CCCCCCC1=NC=C[NH2+]1.
What is the InChIKey of 2-hexyl-1H-imidazol-1-ium?
The InChIKey is DAPXOJOQSNBLKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2/c1-2-3-4-5-6-9-10-7-8-11-9/h7-8H,2-6H2,1H3,(H,10,11)/p+1.
What are the key properties of 2-hexyl-1H-imidazol-1-ium?
2-hexyl-1H-imidazol-1-ium has a molecular weight of 153.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1H-imidazol-1-ium is sourced from PubChem (CID 23295402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).