4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium

C23H27N2+ — CID 140964684

IUPAC4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2)c(C2CCCC2)c(C)[n+]1-c1ccccc1C
InChIInChI=1S/C23H27N2/c1-17-11-7-10-16-22(17)24-18(2)23(20-12-8-9-13-20)25(19(24)3)21-14-5-4-6-15-21/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3/q+1/i3D3
InChIKeyABQYBFZYITUKOL-HPRDVNIFSA-N
MW334.50 g/mol
LogP5.34
Rot. Bonds4

About 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium

4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium (PubChem CID 140964684) has the molecular formula C23H27N2+ and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium.

Molecular Properties

Compound Name4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium
PubChem CID140964684
Molecular FormulaC23H27N2+
Molecular Weight334.50 g/mol
Exact Mass334.24
IUPAC Name4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2)c(C2CCCC2)c(C)[n+]1-c1ccccc1C
InChIInChI=1S/C23H27N2/c1-17-11-7-10-16-22(17)24-18(2)23(20-12-8-9-13-20)25(19(24)3)21-14-5-4-6-15-21/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3/q+1/i3D3
InChIKeyABQYBFZYITUKOL-HPRDVNIFSA-N
XLogP5.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.34
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 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium?
The IUPAC name of 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium (CID 140964684) is 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium.
What is the SMILES notation for 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium?
The canonical SMILES for 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium is [2H]C([2H])([2H])c1n(-c2ccccc2)c(C2CCCC2)c(C)[n+]1-c1ccccc1C.
What is the InChIKey of 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium?
The InChIKey is ABQYBFZYITUKOL-HPRDVNIFSA-N. The full InChI is InChI=1S/C23H27N2/c1-17-11-7-10-16-22(17)24-18(2)23(20-12-8-9-13-20)25(19(24)3)21-14-5-4-6-15-21/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3/q+1/i3D3.
What are the key properties of 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium?
4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium has a molecular weight of 334.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-methyl-1-(2-methylphenyl)-3-phenyl-2-(trideuteriomethyl)imidazol-1-ium is sourced from PubChem (CID 140964684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).