1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide

C8H14N2 — CID 135030568

IUPAC1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide
SMILESC[n+]1[c-]n(C(C)(C)C)cc1
InChIInChI=1S/C8H14N2/c1-8(2,3)10-6-5-9(4)7-10/h5-6H,1-4H3
InChIKeyXDQPJHFZMRLQML-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.87
Rot. Bonds

About 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide

1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide (PubChem CID 135030568) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide
PubChem CID135030568
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide
SMILESC[n+]1[c-]n(C(C)(C)C)cc1
InChIInChI=1S/C8H14N2/c1-8(2,3)10-6-5-9(4)7-10/h5-6H,1-4H3
InChIKeyXDQPJHFZMRLQML-UHFFFAOYSA-N
XLogP0.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.87
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-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide?
The IUPAC name of 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide (CID 135030568) is 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide.
What is the SMILES notation for 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide?
The canonical SMILES for 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide is C[n+]1[c-]n(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide?
The InChIKey is XDQPJHFZMRLQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-8(2,3)10-6-5-9(4)7-10/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide?
1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide has a molecular weight of 138.21 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2H-imidazol-3-ium-2-ide is sourced from PubChem (CID 135030568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).