2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium

C15H31N2+ — CID 118062899

IUPAC2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium
SMILESCCC1=C(CC)[N+](CC)(CC)C(CC)(CC)N1
InChIInChI=1S/C15H31N2/c1-7-13-14(8-2)17(11-5,12-6)15(9-3,10-4)16-13/h16H,7-12H2,1-6H3/q+1
InChIKeyVPSASRHGIHIXHY-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.99
Rot. Bonds6

About 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium

2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium (PubChem CID 118062899) has the molecular formula C15H31N2+ and a molecular weight of 239.43 g/mol. Its IUPAC name is 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium
PubChem CID118062899
Molecular FormulaC15H31N2+
Molecular Weight239.43 g/mol
Exact Mass239.25
IUPAC Name2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium
SMILESCCC1=C(CC)[N+](CC)(CC)C(CC)(CC)N1
InChIInChI=1S/C15H31N2/c1-7-13-14(8-2)17(11-5,12-6)15(9-3,10-4)16-13/h16H,7-12H2,1-6H3/q+1
InChIKeyVPSASRHGIHIXHY-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium?
The IUPAC name of 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium (CID 118062899) is 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium.
What is the SMILES notation for 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium?
The canonical SMILES for 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium is CCC1=C(CC)[N+](CC)(CC)C(CC)(CC)N1.
What is the InChIKey of 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium?
The InChIKey is VPSASRHGIHIXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2/c1-7-13-14(8-2)17(11-5,12-6)15(9-3,10-4)16-13/h16H,7-12H2,1-6H3/q+1.
What are the key properties of 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium?
2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium has a molecular weight of 239.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,5-hexaethyl-1H-imidazol-3-ium is sourced from PubChem (CID 118062899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).