2-butan-2-yl-3-methyl-1H-imidazol-3-ium

C8H15N2+ — CID 66742852

IUPAC2-butan-2-yl-3-methyl-1H-imidazol-3-ium
SMILESCCC(C)c1[nH]cc[n+]1C
InChIInChI=1S/C8H14N2/c1-4-7(2)8-9-5-6-10(8)3/h5-7H,4H2,1-3H3/p+1
InChIKeyZZTSJXLCPVLKAM-UHFFFAOYSA-O
MW139.22 g/mol
LogP1.35
Rot. Bonds2

About 2-butan-2-yl-3-methyl-1H-imidazol-3-ium

2-butan-2-yl-3-methyl-1H-imidazol-3-ium (PubChem CID 66742852) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-butan-2-yl-3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-butan-2-yl-3-methyl-1H-imidazol-3-ium
PubChem CID66742852
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name2-butan-2-yl-3-methyl-1H-imidazol-3-ium
SMILESCCC(C)c1[nH]cc[n+]1C
InChIInChI=1S/C8H14N2/c1-4-7(2)8-9-5-6-10(8)3/h5-7H,4H2,1-3H3/p+1
InChIKeyZZTSJXLCPVLKAM-UHFFFAOYSA-O
XLogP1.35
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-butan-2-yl-3-methyl-1H-imidazol-3-ium?
The IUPAC name of 2-butan-2-yl-3-methyl-1H-imidazol-3-ium (CID 66742852) is 2-butan-2-yl-3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-butan-2-yl-3-methyl-1H-imidazol-3-ium?
The canonical SMILES for 2-butan-2-yl-3-methyl-1H-imidazol-3-ium is CCC(C)c1[nH]cc[n+]1C.
What is the InChIKey of 2-butan-2-yl-3-methyl-1H-imidazol-3-ium?
The InChIKey is ZZTSJXLCPVLKAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2/c1-4-7(2)8-9-5-6-10(8)3/h5-7H,4H2,1-3H3/p+1.
What are the key properties of 2-butan-2-yl-3-methyl-1H-imidazol-3-ium?
2-butan-2-yl-3-methyl-1H-imidazol-3-ium has a molecular weight of 139.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 66742852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).