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

C87H105N6+3 — CID 158504718

About 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

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 (PubChem CID 158504718) has the molecular formula C87H105N6+3 and a molecular weight of 1237.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158504718
• Molecular Formula: C87H105N6+3
• Molecular Weight: 1237.86 g/mol
• Exact Mass: 1236.86
• IUPAC Name: 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
• SMILES: Cc1ccccc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.[2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C([2H])(C)C)c1
• InChI: InChI=1S/2C30H37N2.C27H31N2/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;1-18(2)21-14-11-15-22(19(3)4)26(21)29-25-17-10-9-16-24(25)28(6)27(29)23-13-8-7-12-20(23)5/h2*9-21H,1-8H3;7-19H,1-6H3/q3*+1/i19D,20D,21D
• InChIKey: JKPFOASKWKSDLI-QMFJJEMBSA-N
• XLogP: 22.28
• TPSA: 26.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.86
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccccc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.[2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C([2H])(C)C)c1.

What is the InChIKey of 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?

The InChIKey is JKPFOASKWKSDLI-QMFJJEMBSA-N. The full InChI is InChI=1S/2C30H37N2.C27H31N2/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;1-18(2)21-14-11-15-22(19(3)4)26(21)29-25-17-10-9-16-24(25)28(6)27(29)23-13-8-7-12-20(23)5/h2*9-21H,1-8H3;7-19H,1-6H3/q3*+1/i19D,20D,21D;;.

What are the key properties of 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?

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 has a molecular weight of 1237.86 g/mol, XLogP of 22.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158504718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).