1,3-ditert-butyl-2H-imidazol-1-ium-2-ide

C11H20N2 — CID 10961644

IUPAC1,3-ditert-butyl-2H-imidazol-1-ium-2-ide
SMILESCC(C)(C)n1[c-][n+](C(C)(C)C)cc1
InChIInChI=1S/C11H20N2/c1-10(2,3)12-7-8-13(9-12)11(4,5)6/h7-8H,1-6H3
InChIKeyFENRCIKTFREPGS-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.09
Rot. Bonds

About 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide

1,3-ditert-butyl-2H-imidazol-1-ium-2-ide (PubChem CID 10961644) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-ditert-butyl-2H-imidazol-1-ium-2-ide
PubChem CID10961644
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1,3-ditert-butyl-2H-imidazol-1-ium-2-ide
SMILESCC(C)(C)n1[c-][n+](C(C)(C)C)cc1
InChIInChI=1S/C11H20N2/c1-10(2,3)12-7-8-13(9-12)11(4,5)6/h7-8H,1-6H3
InChIKeyFENRCIKTFREPGS-UHFFFAOYSA-N
XLogP2.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide (CID 10961644) is 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide is CC(C)(C)n1[c-][n+](C(C)(C)C)cc1.
What is the InChIKey of 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide?
The InChIKey is FENRCIKTFREPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-10(2,3)12-7-8-13(9-12)11(4,5)6/h7-8H,1-6H3.
What are the key properties of 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide?
1,3-ditert-butyl-2H-imidazol-1-ium-2-ide has a molecular weight of 180.29 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 10961644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).