1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium

C151H157N20+5 — CID 158907673

About 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium

1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium (PubChem CID 158907673) has the molecular formula C151H157N20+5 and a molecular weight of 2266.14 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium
• PubChem CID: 158907673
• Molecular Formula: C151H157N20+5
• Molecular Weight: 2266.14 g/mol
• Exact Mass: 2264.38
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium
• SMILES: [2H]C(C)(C)c1c(C)c(-c2ncccn2)c(C)c(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C(C)(C)c1cc(-c2ccncn2)cc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C(C)(C)c1cc(-c2cnccn2)cc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1cc(-c2ccncn2)cc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]Cc1cc(-c2ncccn2)cc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21
• InChI: InChI=1S/C33H37N4.2C31H33N4.C29H29N4.C27H25N4/c1-20(2)28-23(6)30(32-34-18-13-19-35-32)24(7)29(21(3)4)31(28)37-27-17-12-11-16-26(27)36(8)33(37)25-15-10-9-14-22(25)5;1-20(2)25-17-23(27-19-32-15-16-33-27)18-26(21(3)4)30(25)35-29-14-10-9-13-28(29)34(6)31(35)24-12-8-7-11-22(24)5;1-20(2)25-17-23(27-15-16-32-19-33-27)18-26(21(3)4)30(25)35-29-14-10-9-13-28(29)34(6)31(35)24-12-8-7-11-22(24)5;1-19(2)24-18-22(28-30-15-10-16-31-28)17-21(4)27(24)33-26-14-9-8-13-25(26)32(5)29(33)23-12-7-6-11-20(23)3;1-18-9-5-6-10-22(18)27-30(4)24-11-7-8-12-25(24)31(27)26-19(2)15-21(16-20(26)3)23-13-14-28-17-29-23/h9-21H,1-8H3;2*7-21H,1-6H3;6-19H,1-5H3;5-17H,1-4H3/q5*+1/i3*20D,21D;4D,19D;2D3,3D3
• InChIKey: QGERPIPLPXOANX-LALPKFEXSA-N
• XLogP: 33.84
• TPSA: 172.95 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.14
LogP ≤ 5	33.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium (CID 158907673) is 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium is [2H]C(C)(C)c1c(C)c(-c2ncccn2)c(C)c(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C(C)(C)c1cc(-c2ccncn2)cc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C(C)(C)c1cc(-c2cnccn2)cc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]C([2H])([2H])c1cc(-c2ccncn2)cc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.[2H]Cc1cc(-c2ncccn2)cc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.

What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium?

The InChIKey is QGERPIPLPXOANX-LALPKFEXSA-N. The full InChI is InChI=1S/C33H37N4.2C31H33N4.C29H29N4.C27H25N4/c1-20(2)28-23(6)30(32-34-18-13-19-35-32)24(7)29(21(3)4)31(28)37-27-17-12-11-16-26(27)36(8)33(37)25-15-10-9-14-22(25)5;1-20(2)25-17-23(27-19-32-15-16-33-27)18-26(21(3)4)30(25)35-29-14-10-9-13-28(29)34(6)31(35)24-12-8-7-11-22(24)5;1-20(2)25-17-23(27-15-16-32-19-33-27)18-26(21(3)4)30(25)35-29-14-10-9-13-28(29)34(6)31(35)24-12-8-7-11-22(24)5;1-19(2)24-18-22(28-30-15-10-16-31-28)17-21(4)27(24)33-26-14-9-8-13-25(26)32(5)29(33)23-12-7-6-11-20(23)3;1-18-9-5-6-10-22(18)27-30(4)24-11-7-8-12-25(24)31(27)26-19(2)15-21(16-20(26)3)23-13-14-28-17-29-23/h9-21H,1-8H3;2*7-21H,1-6H3;6-19H,1-5H3;5-17H,1-4H3/q5*+1/i3*20D,21D;4D,19D;2D3,3D3.

What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium?

1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium has a molecular weight of 2266.14 g/mol, XLogP of 33.84, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)-3,5-dimethyl-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrazin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-bis(2-deuteriopropan-2-yl)-4-pyrimidin-4-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2-(deuteriomethyl)-6-(2-deuteriopropan-2-yl)-4-pyrimidin-2-ylphenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-pyrimidin-4-yl-2,6-bis(trideuteriomethyl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 158907673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).