1-methyl-1-octylimidazol-1-ium

C12H23N2+ — CID 66602369

IUPAC1-methyl-1-octylimidazol-1-ium
SMILESCCCCCCCC[N+]1(C)C=CN=C1
InChIInChI=1S/C12H23N2/c1-3-4-5-6-7-8-10-14(2)11-9-13-12-14/h9,11-12H,3-8,10H2,1-2H3/q+1
InChIKeyASFFLUYOPHFXRY-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.31
Rot. Bonds7

About 1-methyl-1-octylimidazol-1-ium

1-methyl-1-octylimidazol-1-ium (PubChem CID 66602369) has the molecular formula C12H23N2+ and a molecular weight of 195.33 g/mol. Its IUPAC name is 1-methyl-1-octylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1-octylimidazol-1-ium
PubChem CID66602369
Molecular FormulaC12H23N2+
Molecular Weight195.33 g/mol
Exact Mass195.19
IUPAC Name1-methyl-1-octylimidazol-1-ium
SMILESCCCCCCCC[N+]1(C)C=CN=C1
InChIInChI=1S/C12H23N2/c1-3-4-5-6-7-8-10-14(2)11-9-13-12-14/h9,11-12H,3-8,10H2,1-2H3/q+1
InChIKeyASFFLUYOPHFXRY-UHFFFAOYSA-N
XLogP3.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-octylimidazol-1-ium?
The IUPAC name of 1-methyl-1-octylimidazol-1-ium (CID 66602369) is 1-methyl-1-octylimidazol-1-ium.
What is the SMILES notation for 1-methyl-1-octylimidazol-1-ium?
The canonical SMILES for 1-methyl-1-octylimidazol-1-ium is CCCCCCCC[N+]1(C)C=CN=C1.
What is the InChIKey of 1-methyl-1-octylimidazol-1-ium?
The InChIKey is ASFFLUYOPHFXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2/c1-3-4-5-6-7-8-10-14(2)11-9-13-12-14/h9,11-12H,3-8,10H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-octylimidazol-1-ium?
1-methyl-1-octylimidazol-1-ium has a molecular weight of 195.33 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-octylimidazol-1-ium is sourced from PubChem (CID 66602369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).