1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate

C13H22N2O2 — CID 134821258

IUPAC1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].C[n+]1ccn(CC2CCCCC2)c1
InChIInChI=1S/C11H19N2.C2H4O2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-2(3)4/h7-8,10-11H,2-6,9H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLUUQAOPSKHGUMB-UHFFFAOYSA-M
MW238.33 g/mol
LogP0.65
Rot. Bonds2

About 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate

1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate (PubChem CID 134821258) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate
PubChem CID134821258
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].C[n+]1ccn(CC2CCCCC2)c1
InChIInChI=1S/C11H19N2.C2H4O2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-2(3)4/h7-8,10-11H,2-6,9H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLUUQAOPSKHGUMB-UHFFFAOYSA-M
XLogP0.65
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate?
The IUPAC name of 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate (CID 134821258) is 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate?
The canonical SMILES for 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate is CC(=O)[O-].C[n+]1ccn(CC2CCCCC2)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate?
The InChIKey is LUUQAOPSKHGUMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2.C2H4O2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-2(3)4/h7-8,10-11H,2-6,9H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate?
1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate has a molecular weight of 238.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-methylimidazol-3-ium acetate is sourced from PubChem (CID 134821258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).