1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium

C22H23N2+ — CID 140964404

IUPAC1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2C)c(C)c2[n+]1C(C)(c1ccccc1)C=C2
InChIInChI=1S/C22H23N2/c1-16-10-8-9-13-20(16)23-17(2)21-14-15-22(4,24(21)18(23)3)19-11-6-5-7-12-19/h5-15H,1-4H3/q+1/i3D3
InChIKeyBVEMEPJNEHOHSY-HPRDVNIFSA-N
MW318.46 g/mol
LogP4.48
Rot. Bonds3

About 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium

1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium (PubChem CID 140964404) has the molecular formula C22H23N2+ and a molecular weight of 318.46 g/mol. Its IUPAC name is 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
PubChem CID140964404
Molecular FormulaC22H23N2+
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
SMILES[2H]C([2H])([2H])c1n(-c2ccccc2C)c(C)c2[n+]1C(C)(c1ccccc1)C=C2
InChIInChI=1S/C22H23N2/c1-16-10-8-9-13-20(16)23-17(2)21-14-15-22(4,24(21)18(23)3)19-11-6-5-7-12-19/h5-15H,1-4H3/q+1/i3D3
InChIKeyBVEMEPJNEHOHSY-HPRDVNIFSA-N
XLogP4.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.48
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

5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587
1,5,5-trimethyl-2-(2-methylphenyl)-3-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965134
3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964877
5,5-dicyclohexyl-1,3-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964973
3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964508
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964909
5-cyclohexyl-3-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964665
4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
5,7-dimethyl-6-(2-methylphenyl)imidazo[5,1-b][1,3]oxazol-4-ium
CID 140964554
3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965056

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium?
The IUPAC name of 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium (CID 140964404) is 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium.
What is the SMILES notation for 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium?
The canonical SMILES for 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium is [2H]C([2H])([2H])c1n(-c2ccccc2C)c(C)c2[n+]1C(C)(c1ccccc1)C=C2.
What is the InChIKey of 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium?
The InChIKey is BVEMEPJNEHOHSY-HPRDVNIFSA-N. The full InChI is InChI=1S/C22H23N2/c1-16-10-8-9-13-20(16)23-17(2)21-14-15-22(4,24(21)18(23)3)19-11-6-5-7-12-19/h5-15H,1-4H3/q+1/i3D3.
What are the key properties of 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium?
1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium has a molecular weight of 318.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium is sourced from PubChem (CID 140964404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).