1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium

C24H23N2+ — CID 166564082

IUPAC1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2n(-c3ccccc3-c3ccccc3)cc[n+]2C)c(C)c1
InChIInChI=1S/C24H23N2/c1-18-13-14-21(19(2)17-18)24-25(3)15-16-26(24)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-17H,1-3H3/q+1/i1D3
InChIKeyDNGOUMJFCWGYFT-FIBGUPNXSA-N
MW342.48 g/mol
LogP5.25
Rot. Bonds4

About 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium (PubChem CID 166564082) has the molecular formula C24H23N2+ and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
PubChem CID166564082
Molecular FormulaC24H23N2+
Molecular Weight342.48 g/mol
Exact Mass342.20
IUPAC Name1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2n(-c3ccccc3-c3ccccc3)cc[n+]2C)c(C)c1
InChIInChI=1S/C24H23N2/c1-18-13-14-21(19(2)17-18)24-25(3)15-16-26(24)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-17H,1-3H3/q+1/i1D3
InChIKeyDNGOUMJFCWGYFT-FIBGUPNXSA-N
XLogP5.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.25
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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Related Compounds

2-fluoro-6-methyl-7-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464819
2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464410
2,4-difluoro-6-methyl-7-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464890
1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium
CID 149345562
1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158140445
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 123883372
1-methyl-2-(2-methyl-5-naphthalen-2-ylphenyl)-3-phenylimidazol-1-ium
CID 167339139
1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 161457382
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;bis(1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium);2-(2,4-dimethylphenyl)-1,5-dimethyl-4-phenylpyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 160966715
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
2-methyl-1-phenyl-4-(2-phenylphenyl)benzene
CID 59171665

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium (CID 166564082) is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium is [2H]C([2H])([2H])c1ccc(-c2n(-c3ccccc3-c3ccccc3)cc[n+]2C)c(C)c1.
What is the InChIKey of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium?
The InChIKey is DNGOUMJFCWGYFT-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H23N2/c1-18-13-14-21(19(2)17-18)24-25(3)15-16-26(24)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-17H,1-3H3/q+1/i1D3.
What are the key properties of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium?
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium has a molecular weight of 342.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium is sourced from PubChem (CID 166564082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).