1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide

C13H24N2 — CID 139166270

IUPAC1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCc1c(C)[n+](C(C)(C)C)[c-]n1C(C)(C)C
InChIInChI=1S/C13H24N2/c1-10-11(2)15(13(6,7)8)9-14(10)12(3,4)5/h1-8H3
InChIKeyZRDMSLSZJGZKHJ-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.70
Rot. Bonds

About 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide

1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide (PubChem CID 139166270) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide
PubChem CID139166270
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCc1c(C)[n+](C(C)(C)C)[c-]n1C(C)(C)C
InChIInChI=1S/C13H24N2/c1-10-11(2)15(13(6,7)8)9-14(10)12(3,4)5/h1-8H3
InChIKeyZRDMSLSZJGZKHJ-UHFFFAOYSA-N
XLogP2.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.70
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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Related Compounds

1,3-diethyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide
CID 10909768
4,5-dimethyl-1,3-di(propan-2-yl)-2H-imidazol-1-ium-2-ide
CID 11043492
1,3-Ditert-butyl-4,5-dimethylimidazol-2-imine
CID 101564344
4,5-dimethyl-N,1,3-tri(propan-2-yl)imidazol-2-imine
CID 101567113
N,4,5-trimethyl-1,3-di(propan-2-yl)imidazol-2-imine
CID 101567115
N-tert-butyl-4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-imine
CID 101567116
1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
CID 139042431

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide (CID 139166270) is 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide is Cc1c(C)[n+](C(C)(C)C)[c-]n1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The InChIKey is ZRDMSLSZJGZKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-10-11(2)15(13(6,7)8)9-14(10)12(3,4)5/h1-8H3.
What are the key properties of 1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide has a molecular weight of 208.35 g/mol, XLogP of 2.70, 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-4,5-dimethyl-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 139166270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).