1-octyl-1H-imidazol-1-ium chloride

C11H21ClN2 — CID 15801194

IUPAC1-octyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C11H20N2.ClH/c1-2-3-4-5-6-7-9-13-10-8-12-11-13;/h8,10-11H,2-7,9H2,1H3;1H
InChIKeyIATNTPRVOWFGAL-UHFFFAOYSA-N
MW216.76 g/mol
LogP-1.25
Rot. Bonds7

About 1-octyl-1H-imidazol-1-ium chloride

1-octyl-1H-imidazol-1-ium chloride (PubChem CID 15801194) has the molecular formula C11H21ClN2 and a molecular weight of 216.76 g/mol. Its IUPAC name is 1-octyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-octyl-1H-imidazol-1-ium chloride
PubChem CID15801194
Molecular FormulaC11H21ClN2
Molecular Weight216.76 g/mol
Exact Mass216.14
IUPAC Name1-octyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C11H20N2.ClH/c1-2-3-4-5-6-7-9-13-10-8-12-11-13;/h8,10-11H,2-7,9H2,1H3;1H
InChIKeyIATNTPRVOWFGAL-UHFFFAOYSA-N
XLogP-1.25
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.76
LogP ≤ 5-1.25
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

1-butyl-1H-imidazol-1-ium chloride
CID 66672281
1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-decyl-1H-imidazol-1-ium
CID 17841393
1-Methyl-1-tetradecylimidazol-1-ium chloride
CID 19779980
1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
CID 19880251
1-pentyl-1H-imidazol-1-ium iodide
CID 21977612
1-pentyl-1H-imidazol-1-ium
CID 22342452
1-heptyl-1H-imidazol-1-ium iodide
CID 22476655
1-pentyl-1H-imidazol-1-ium bromide
CID 22564389
1-decyl-1H-imidazol-1-ium bromide
CID 23075134
1-Methyl-1-octylimidazol-1-ium chloride
CID 66602368
1-Methyl-1-octylimidazol-1-ium
CID 66602369

Frequently Asked Questions

What is the IUPAC name of 1-octyl-1H-imidazol-1-ium chloride?
The IUPAC name of 1-octyl-1H-imidazol-1-ium chloride (CID 15801194) is 1-octyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-octyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-octyl-1H-imidazol-1-ium chloride is CCCCCCCC[NH+]1C=CN=C1.[Cl-].
What is the InChIKey of 1-octyl-1H-imidazol-1-ium chloride?
The InChIKey is IATNTPRVOWFGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.ClH/c1-2-3-4-5-6-7-9-13-10-8-12-11-13;/h8,10-11H,2-7,9H2,1H3;1H.
What are the key properties of 1-octyl-1H-imidazol-1-ium chloride?
1-octyl-1H-imidazol-1-ium chloride has a molecular weight of 216.76 g/mol, XLogP of -1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 15801194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).