5-propan-2-yl-1H-imidazol-1-ium

C6H11N2+ — CID 152776940

IUPAC5-propan-2-yl-1H-imidazol-1-ium
SMILESCC(C)C1=CN=C[NH2+]1
InChIInChI=1S/C6H10N2/c1-5(2)6-3-7-4-8-6/h3-5H,1-2H3,(H,7,8)/p+1
InChIKeyHINMGNHBDCADKG-UHFFFAOYSA-O
MW111.17 g/mol
LogP0.09
Rot. Bonds1

About 5-propan-2-yl-1H-imidazol-1-ium

5-propan-2-yl-1H-imidazol-1-ium (PubChem CID 152776940) has the molecular formula C6H11N2+ and a molecular weight of 111.17 g/mol. Its IUPAC name is 5-propan-2-yl-1H-imidazol-1-ium.

Molecular Properties

Compound Name5-propan-2-yl-1H-imidazol-1-ium
PubChem CID152776940
Molecular FormulaC6H11N2+
Molecular Weight111.17 g/mol
Exact Mass111.09
IUPAC Name5-propan-2-yl-1H-imidazol-1-ium
SMILESCC(C)C1=CN=C[NH2+]1
InChIInChI=1S/C6H10N2/c1-5(2)6-3-7-4-8-6/h3-5H,1-2H3,(H,7,8)/p+1
InChIKeyHINMGNHBDCADKG-UHFFFAOYSA-O
XLogP0.09
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1H-imidazol-1-ium?
The IUPAC name of 5-propan-2-yl-1H-imidazol-1-ium (CID 152776940) is 5-propan-2-yl-1H-imidazol-1-ium.
What is the SMILES notation for 5-propan-2-yl-1H-imidazol-1-ium?
The canonical SMILES for 5-propan-2-yl-1H-imidazol-1-ium is CC(C)C1=CN=C[NH2+]1.
What is the InChIKey of 5-propan-2-yl-1H-imidazol-1-ium?
The InChIKey is HINMGNHBDCADKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2/c1-5(2)6-3-7-4-8-6/h3-5H,1-2H3,(H,7,8)/p+1.
What are the key properties of 5-propan-2-yl-1H-imidazol-1-ium?
5-propan-2-yl-1H-imidazol-1-ium has a molecular weight of 111.17 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1H-imidazol-1-ium is sourced from PubChem (CID 152776940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).