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

C132H154N9+5 — CID 158385132

About 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

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 (PubChem CID 158385132) has the molecular formula C132H154N9+5 and a molecular weight of 1871.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158385132
• Molecular Formula: C132H154N9+5
• Molecular Weight: 1871.78 g/mol
• Exact Mass: 1870.26
• IUPAC Name: 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
• SMILES: Cc1ccccc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1ccccc1C1=[N+](C)c2ccccc2C1c1ccccc1.[2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C([2H])(C)C)c1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21
• InChI: InChI=1S/C30H37N2.2C27H31N2.C26H35N2.C22H20N/c1-19(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*1-18(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;1-17(2)21-15-23(18(3)4)25(24(16-21)19(5)6)28-14-13-27(8)26(28)22-12-10-9-11-20(22)7;1-16-10-6-7-13-18(16)22-21(17-11-4-3-5-12-17)19-14-8-9-15-20(19)23(22)2/h9-21H,1-8H3;2*7-19H,1-6H3;9-19H,1-8H3;3-15,21H,1-2H3/q5*+1/i19D,20D,21D;18D,19D
• InChIKey: LUFMVOYNPXFFCR-IBAUNWQASA-N
• XLogP: 32.71
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1871.78
LogP ≤ 5	32.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccccc1-c1n(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1ccccc1C1=[N+](C)c2ccccc2C1c1ccccc1.[2H]C(C)(C)c1cc(C([2H])(C)C)c(-n2c(-c3ccccc3C)[n+](C)c3ccccc32)c(C([2H])(C)C)c1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2ccccc2C)[n+](C)c2ccccc21.

What is the InChIKey of 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?

The InChIKey is LUFMVOYNPXFFCR-IBAUNWQASA-N. The full InChI is InChI=1S/C30H37N2.2C27H31N2.C26H35N2.C22H20N/c1-19(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*1-18(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;1-17(2)21-15-23(18(3)4)25(24(16-21)19(5)6)28-14-13-27(8)26(28)22-12-10-9-11-20(22)7;1-16-10-6-7-13-18(16)22-21(17-11-4-3-5-12-17)19-14-8-9-15-20(19)23(22)2/h9-21H,1-8H3;2*7-19H,1-6H3;9-19H,1-8H3;3-15,21H,1-2H3/q5*+1/i19D,20D,21D;18D,19D;;;.

What are the key properties of 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?

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 has a molecular weight of 1871.78 g/mol, XLogP of 32.71, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158385132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).