1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium

C22H27N2+ — CID 164740248

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1cc[n+](C)c1-c1ccccc1
InChIInChI=1S/C22H27N2/c1-16(2)19-12-9-13-20(17(3)4)21(19)24-15-14-23(5)22(24)18-10-7-6-8-11-18/h6-17H,1-5H3/q+1/i16D,17D
InChIKeyUWBAAJACPMRNPU-OSLBFGEZSA-N
MW321.48 g/mol
LogP5.22
Rot. Bonds4

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium (PubChem CID 164740248) has the molecular formula C22H27N2+ and a molecular weight of 321.48 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
PubChem CID164740248
Molecular FormulaC22H27N2+
Molecular Weight321.48 g/mol
Exact Mass321.23
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1cc[n+](C)c1-c1ccccc1
InChIInChI=1S/C22H27N2/c1-16(2)19-12-9-13-20(17(3)4)21(19)24-15-14-23(5)22(24)18-10-7-6-8-11-18/h6-17H,1-5H3/q+1/i16D,17D
InChIKeyUWBAAJACPMRNPU-OSLBFGEZSA-N
XLogP5.22
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.48
LogP ≤ 55.22
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-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium
CID 123653165
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole
CID 166043849
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-phenyl-3H-indol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]imidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158385132
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 123883372
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium
CID 152918813
2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-4-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[1-methyl-6-(1-methyl-5-phenylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]benzimidazol-3-ium
CID 160978174
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylbenzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylimidazol-3-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]pyridin-1-ium
CID 159722101
2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine
CID 167387905

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium (CID 164740248) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1cc[n+](C)c1-c1ccccc1.
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium?
The InChIKey is UWBAAJACPMRNPU-OSLBFGEZSA-N. The full InChI is InChI=1S/C22H27N2/c1-16(2)19-12-9-13-20(17(3)4)21(19)24-15-14-23(5)22(24)18-10-7-6-8-11-18/h6-17H,1-5H3/q+1/i16D,17D.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium has a molecular weight of 321.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium is sourced from PubChem (CID 164740248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).