1-ethyl-2-octyl-1H-imidazol-1-ium iodide

C13H25IN2 — CID 140656950

IUPAC1-ethyl-2-octyl-1H-imidazol-1-ium iodide
SMILESCCCCCCCCC1=NC=C[NH+]1CC.[I-]
InChIInChI=1S/C13H24N2.HI/c1-3-5-6-7-8-9-10-13-14-11-12-15(13)4-2;/h11-12H,3-10H2,1-2H3;1H
InChIKeyXRKCIRARYXCQIV-UHFFFAOYSA-N
MW336.26 g/mol
LogP-0.47
Rot. Bonds8

About 1-ethyl-2-octyl-1H-imidazol-1-ium iodide

1-ethyl-2-octyl-1H-imidazol-1-ium iodide (PubChem CID 140656950) has the molecular formula C13H25IN2 and a molecular weight of 336.26 g/mol. Its IUPAC name is 1-ethyl-2-octyl-1H-imidazol-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2-octyl-1H-imidazol-1-ium iodide
PubChem CID140656950
Molecular FormulaC13H25IN2
Molecular Weight336.26 g/mol
Exact Mass336.11
IUPAC Name1-ethyl-2-octyl-1H-imidazol-1-ium iodide
SMILESCCCCCCCCC1=NC=C[NH+]1CC.[I-]
InChIInChI=1S/C13H24N2.HI/c1-3-5-6-7-8-9-10-13-14-11-12-15(13)4-2;/h11-12H,3-10H2,1-2H3;1H
InChIKeyXRKCIRARYXCQIV-UHFFFAOYSA-N
XLogP-0.47
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide
CID 134893751
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-heptyl-1H-imidazol-1-ium iodide
CID 22476655
1-decyl-1H-imidazol-1-ium bromide
CID 23075134
1,2-Didodecyl-1-ethylimidazol-1-ium
CID 23092162
1,2-Didodecyl-1-methylimidazol-1-ium
CID 23092164
2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
2-butyl-1-methyl-1H-imidazol-1-ium iodide
CID 66714320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-octyl-1H-imidazol-1-ium iodide?
The IUPAC name of 1-ethyl-2-octyl-1H-imidazol-1-ium iodide (CID 140656950) is 1-ethyl-2-octyl-1H-imidazol-1-ium iodide.
What is the SMILES notation for 1-ethyl-2-octyl-1H-imidazol-1-ium iodide?
The canonical SMILES for 1-ethyl-2-octyl-1H-imidazol-1-ium iodide is CCCCCCCCC1=NC=C[NH+]1CC.[I-].
What is the InChIKey of 1-ethyl-2-octyl-1H-imidazol-1-ium iodide?
The InChIKey is XRKCIRARYXCQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2.HI/c1-3-5-6-7-8-9-10-13-14-11-12-15(13)4-2;/h11-12H,3-10H2,1-2H3;1H.
What are the key properties of 1-ethyl-2-octyl-1H-imidazol-1-ium iodide?
1-ethyl-2-octyl-1H-imidazol-1-ium iodide has a molecular weight of 336.26 g/mol, XLogP of -0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-octyl-1H-imidazol-1-ium iodide is sourced from PubChem (CID 140656950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).