1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium

C114H146N7+5 — CID 163843578

About 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium

1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 163843578) has the molecular formula C114H146N7+5 and a molecular weight of 1622.52 g/mol. Its IUPAC name is 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 163843578
• Molecular Formula: C114H146N7+5
• Molecular Weight: 1622.52 g/mol
• Exact Mass: 1621.21
• IUPAC Name: 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: Cc1ccc(-c2ccc(CC(C)C)c[n+]2C)c(C)c1.Cc1ccccc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2[n+]1C.[2H]C(C)(C)c1cc(C(C)C)c(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C(C)C)c[n+]2C)c(C)c1.[2H]C([2H])(c1c[n+](C)c(-c2ccccc2C)cc1C)C(C)C
• InChI: InChI=1S/2C30H37N2.3C18H24N/c2*1-19(2)23-17-25(20(3)4)29(26(18-23)21(5)6)32-28-16-12-11-15-27(28)31(8)30(32)24-14-10-9-13-22(24)7;2*1-13(2)10-16-7-9-18(19(5)12-16)17-8-6-14(3)11-15(17)4;1-13(2)10-16-12-19(5)18(11-15(16)4)17-9-7-6-8-14(17)3/h2*9-21H,1-8H3;3*6-9,11-13H,10H2,1-5H3/q5*+1/i19D;;3D3,10D2;;10D2
• InChIKey: OQTCAQMMGGRJRI-YBEHVZCMSA-N
• XLogP: 27.58
• TPSA: 29.26 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1622.52
LogP ≤ 5	27.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

The IUPAC name of 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium (CID 163843578) is 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1ccc(-c2ccc(CC(C)C)c[n+]2C)c(C)c1.Cc1ccccc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2[n+]1C.[2H]C(C)(C)c1cc(C(C)C)c(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C(C)C)c[n+]2C)c(C)c1.[2H]C([2H])(c1c[n+](C)c(-c2ccccc2C)cc1C)C(C)C.

What is the InChIKey of 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

The InChIKey is OQTCAQMMGGRJRI-YBEHVZCMSA-N. The full InChI is InChI=1S/2C30H37N2.3C18H24N/c2*1-19(2)23-17-25(20(3)4)29(26(18-23)21(5)6)32-28-16-12-11-15-27(28)31(8)30(32)24-14-10-9-13-22(24)7;2*1-13(2)10-16-7-9-18(19(5)12-16)17-8-6-14(3)11-15(17)4;1-13(2)10-16-12-19(5)18(11-15(16)4)17-9-7-6-8-14(17)3/h2*9-21H,1-8H3;3*6-9,11-13H,10H2,1-5H3/q5*+1/i19D;;3D3,10D2;;10D2.

What are the key properties of 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium?

1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 1622.52 g/mol, XLogP of 27.58, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 163843578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).