3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate

C13H24N2O2 — CID 141217252

IUPAC3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate
SMILESCCCCCCCC[N+]1(C(=O)[O-])C=CN(C)C1
InChIInChI=1S/C13H24N2O2/c1-3-4-5-6-7-8-10-15(13(16)17)11-9-14(2)12-15/h9,11H,3-8,10,12H2,1-2H3
InChIKeyNZUKKYCCVBTOMM-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.88
Rot. Bonds7

About 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate

3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate (PubChem CID 141217252) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate
PubChem CID141217252
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate
SMILESCCCCCCCC[N+]1(C(=O)[O-])C=CN(C)C1
InChIInChI=1S/C13H24N2O2/c1-3-4-5-6-7-8-10-15(13(16)17)11-9-14(2)12-15/h9,11H,3-8,10,12H2,1-2H3
InChIKeyNZUKKYCCVBTOMM-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate?
The IUPAC name of 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate (CID 141217252) is 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate.
What is the SMILES notation for 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate?
The canonical SMILES for 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate is CCCCCCCC[N+]1(C(=O)[O-])C=CN(C)C1.
What is the InChIKey of 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate?
The InChIKey is NZUKKYCCVBTOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-4-5-6-7-8-10-15(13(16)17)11-9-14(2)12-15/h9,11H,3-8,10,12H2,1-2H3.
What are the key properties of 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate?
3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octyl-2H-imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 141217252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).