1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide

C15H24N4 — CID 58666277

IUPAC1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide
SMILESCC(C)(C)[n+]1[c-]n(Cn2[c-][n+](C(C)(C)C)cc2)cc1
InChIInChI=1S/C15H24N4/c1-14(2,3)18-9-7-16(12-18)11-17-8-10-19(13-17)15(4,5)6/h7-10H,11H2,1-6H3
InChIKeySHZZDDBSVYEJEW-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.48
Rot. Bonds2

About 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide

1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide (PubChem CID 58666277) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide
PubChem CID58666277
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide
SMILESCC(C)(C)[n+]1[c-]n(Cn2[c-][n+](C(C)(C)C)cc2)cc1
InChIInChI=1S/C15H24N4/c1-14(2,3)18-9-7-16(12-18)11-17-8-10-19(13-17)15(4,5)6/h7-10H,11H2,1-6H3
InChIKeySHZZDDBSVYEJEW-UHFFFAOYSA-N
XLogP1.48
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide (CID 58666277) is 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide is CC(C)(C)[n+]1[c-]n(Cn2[c-][n+](C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
The InChIKey is SHZZDDBSVYEJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4/c1-14(2,3)18-9-7-16(12-18)11-17-8-10-19(13-17)15(4,5)6/h7-10H,11H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide has a molecular weight of 260.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 58666277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).