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

C11H20N2O2 — CID 141217249

IUPAC1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate
SMILESCCCCCC[N+]1(C(=O)[O-])C=CN(C)C1
InChIInChI=1S/C11H20N2O2/c1-3-4-5-6-8-13(11(14)15)9-7-12(2)10-13/h7,9H,3-6,8,10H2,1-2H3
InChIKeyCZNBUCRWWDEMPX-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.10
Rot. Bonds5

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

1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate (PubChem CID 141217249) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate
PubChem CID141217249
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate
SMILESCCCCCC[N+]1(C(=O)[O-])C=CN(C)C1
InChIInChI=1S/C11H20N2O2/c1-3-4-5-6-8-13(11(14)15)9-7-12(2)10-13/h7,9H,3-6,8,10H2,1-2H3
InChIKeyCZNBUCRWWDEMPX-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.10
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 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
The IUPAC name of 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate (CID 141217249) is 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate is CCCCCC[N+]1(C(=O)[O-])C=CN(C)C1.
What is the InChIKey of 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
The InChIKey is CZNBUCRWWDEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-4-5-6-8-13(11(14)15)9-7-12(2)10-13/h7,9H,3-6,8,10H2,1-2H3.
What are the key properties of 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methyl-2H-imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 141217249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).