1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride

C11H23ClN2 — CID 11356426

IUPAC1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride
SMILESCC(C)(C)N1C=[N+](C(C)(C)C)CC1.[Cl-]
InChIInChI=1S/C11H23N2.ClH/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;/h9H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyVWQHBWVJAVTWQG-UHFFFAOYSA-M
MW218.77 g/mol
LogP-1.06
Rot. Bonds

About 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride

1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride (PubChem CID 11356426) has the molecular formula C11H23ClN2 and a molecular weight of 218.77 g/mol. Its IUPAC name is 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride
PubChem CID11356426
Molecular FormulaC11H23ClN2
Molecular Weight218.77 g/mol
Exact Mass218.15
IUPAC Name1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride
SMILESCC(C)(C)N1C=[N+](C(C)(C)C)CC1.[Cl-]
InChIInChI=1S/C11H23N2.ClH/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;/h9H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyVWQHBWVJAVTWQG-UHFFFAOYSA-M
XLogP-1.06
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-4,5-dihydroimidazol-1-ium chloride?
The IUPAC name of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride (CID 11356426) is 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride is CC(C)(C)N1C=[N+](C(C)(C)C)CC1.[Cl-].
What is the InChIKey of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride?
The InChIKey is VWQHBWVJAVTWQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23N2.ClH/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;/h9H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride?
1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride has a molecular weight of 218.77 g/mol, XLogP of -1.06, 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-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 11356426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).