1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium

C27H25N4+ — CID 157185335

IUPAC1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
SMILES[2H]C([2H])([2H])c1nc(-c2ccccc2)nc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21
InChIInChI=1S/C27H25N4/c1-18-12-8-9-15-22(18)27-30(4)23-16-10-11-17-24(23)31(27)25-19(2)28-26(29-20(25)3)21-13-6-5-7-14-21/h5-17H,1-4H3/q+1/i2D3,3D3
InChIKeyXOQUBABNLFFXHA-XERRXZQWSA-N
MW411.56 g/mol
LogP5.50
Rot. Bonds5

About 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium

1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium (PubChem CID 157185335) has the molecular formula C27H25N4+ and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
PubChem CID157185335
Molecular FormulaC27H25N4+
Molecular Weight411.56 g/mol
Exact Mass411.25
IUPAC Name1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
SMILES[2H]C([2H])([2H])c1nc(-c2ccccc2)nc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21
InChIInChI=1S/C27H25N4/c1-18-12-8-9-15-22(18)27-30(4)23-16-10-11-17-24(23)31(27)25-19(2)28-26(29-20(25)3)21-13-6-5-7-14-21/h5-17H,1-4H3/q+1/i2D3,3D3
InChIKeyXOQUBABNLFFXHA-XERRXZQWSA-N
XLogP5.50
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
1-[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;1-methyl-3-[2-methyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-2-(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[5-methyl-3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[3-(trideuteriomethyl)pyrazin-2-yl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157333046
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
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
1-(3-cyclohexyl-5-methylpyrazin-2-yl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium
CID 157092016
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium (CID 157185335) is 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium is [2H]C([2H])([2H])c1nc(-c2ccccc2)nc(C([2H])([2H])[2H])c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
The InChIKey is XOQUBABNLFFXHA-XERRXZQWSA-N. The full InChI is InChI=1S/C27H25N4/c1-18-12-8-9-15-22(18)27-30(4)23-16-10-11-17-24(23)31(27)25-19(2)28-26(29-20(25)3)21-13-6-5-7-14-21/h5-17H,1-4H3/q+1/i2D3,3D3.
What are the key properties of 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium?
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium has a molecular weight of 411.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium is sourced from PubChem (CID 157185335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).