4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium

C18H18NO+ — CID 140964589

IUPAC4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
SMILES[2H]C([2H])([2H])c1oc(-c2ccccc2)c(C)[n+]1-c1ccccc1C
InChIInChI=1S/C18H18NO/c1-13-9-7-8-12-17(13)19-14(2)18(20-15(19)3)16-10-5-4-6-11-16/h4-12H,1-3H3/q+1/i3D3
InChIKeyLTTUPZMMKHZSRJ-HPRDVNIFSA-N
MW267.37 g/mol
LogP4.15
Rot. Bonds3

About 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium

4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium (PubChem CID 140964589) has the molecular formula C18H18NO+ and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
PubChem CID140964589
Molecular FormulaC18H18NO+
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
SMILES[2H]C([2H])([2H])c1oc(-c2ccccc2)c(C)[n+]1-c1ccccc1C
InChIInChI=1S/C18H18NO/c1-13-9-7-8-12-17(13)19-14(2)18(20-15(19)3)16-10-5-4-6-11-16/h4-12H,1-3H3/q+1/i3D3
InChIKeyLTTUPZMMKHZSRJ-HPRDVNIFSA-N
XLogP4.15
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.15
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

1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
benzene;1,2-xylene
CID 161464493
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
CID 86120745
3,4,6-trimethyl-2-phenyl-1-benzofuran
CID 134310059
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
3-iodo-5-methyl-2-phenylfuran
CID 10945971
1,2-xylene
CID 173422016
5-bromo-4-methyl-6-phenylpyran-2-one
CID 121010886
2-methyl-3-(4-methylphenyl)-4,5-diphenylfuran
CID 15024793
2-bromo-4-methyl-5-phenyl-1,3-oxazole
CID 105499980
5-(4-bromophenyl)-3-methyl-2-phenylfuran
CID 132549906
2,5-dimethyl-3-phenylfuran
CID 598957

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
The IUPAC name of 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium (CID 140964589) is 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium is [2H]C([2H])([2H])c1oc(-c2ccccc2)c(C)[n+]1-c1ccccc1C.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
The InChIKey is LTTUPZMMKHZSRJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C18H18NO/c1-13-9-7-8-12-17(13)19-14(2)18(20-15(19)3)16-10-5-4-6-11-16/h4-12H,1-3H3/q+1/i3D3.
What are the key properties of 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium has a molecular weight of 267.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium is sourced from PubChem (CID 140964589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).