2-methyl-1-octyl-1H-imidazol-1-ium chloride

C12H23ClN2 — CID 66602370

IUPAC2-methyl-1-octyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCC[NH+]1C=CN=C1C.[Cl-]
InChIInChI=1S/C12H22N2.ClH/c1-3-4-5-6-7-8-10-14-11-9-13-12(14)2;/h9,11H,3-8,10H2,1-2H3;1H
InChIKeyUPGPZRMBVIGCLL-UHFFFAOYSA-N
MW230.78 g/mol
LogP-0.86
Rot. Bonds7

About 2-methyl-1-octyl-1H-imidazol-1-ium chloride

2-methyl-1-octyl-1H-imidazol-1-ium chloride (PubChem CID 66602370) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 2-methyl-1-octyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name2-methyl-1-octyl-1H-imidazol-1-ium chloride
PubChem CID66602370
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name2-methyl-1-octyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCC[NH+]1C=CN=C1C.[Cl-]
InChIInChI=1S/C12H22N2.ClH/c1-3-4-5-6-7-8-10-14-11-9-13-12(14)2;/h9,11H,3-8,10H2,1-2H3;1H
InChIKeyUPGPZRMBVIGCLL-UHFFFAOYSA-N
XLogP-0.86
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 5-0.86
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-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1-decyl-1H-imidazol-1-ium
CID 17841393
2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile
CID 18786239
1-decyl-1H-imidazol-1-ium bromide
CID 23075134
1,2-Didodecyl-1-ethylimidazol-1-ium chloride
CID 23092161
1,2-Didodecyl-1-methylimidazol-1-ium chloride
CID 23092163
1-butyl-2-methyl-1H-imidazol-1-ium chloride
CID 66619869
2-butyl-1-methyl-1H-imidazol-1-ium chloride
CID 66620565
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
1-octyl-1H-imidazol-1-ium iodide
CID 66863776
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octyl-1H-imidazol-1-ium chloride?
The IUPAC name of 2-methyl-1-octyl-1H-imidazol-1-ium chloride (CID 66602370) is 2-methyl-1-octyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 2-methyl-1-octyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 2-methyl-1-octyl-1H-imidazol-1-ium chloride is CCCCCCCC[NH+]1C=CN=C1C.[Cl-].
What is the InChIKey of 2-methyl-1-octyl-1H-imidazol-1-ium chloride?
The InChIKey is UPGPZRMBVIGCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.ClH/c1-3-4-5-6-7-8-10-14-11-9-13-12(14)2;/h9,11H,3-8,10H2,1-2H3;1H.
What are the key properties of 2-methyl-1-octyl-1H-imidazol-1-ium chloride?
2-methyl-1-octyl-1H-imidazol-1-ium chloride has a molecular weight of 230.78 g/mol, XLogP of -0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 66602370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).