5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole

C127H168N22+4 — CID 158339270

About 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole

5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole (PubChem CID 158339270) has the molecular formula C127H168N22+4 and a molecular weight of 2002.89 g/mol. Its IUPAC name is 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole.

Molecular Properties

• Compound Name: 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole
• PubChem CID: 158339270
• Molecular Formula: C127H168N22+4
• Molecular Weight: 2002.89 g/mol
• Exact Mass: 2001.38
• IUPAC Name: 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1c2ccccc2N(C(C)(C)c2cc3ccccc3n2C)[C@@H]1C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1c2ccccc2N(C(C)(C)c2cccn2C)[C@@H]1C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1c2ccccc2N(C(C)(C)c2nccn2C)[C@@H]1C.Cc1cc(C(C)(C)N2C=CN(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n(C)n1
• InChI: InChI=1S/C36H44N5.C32H42N5.C31H41N6.C28H41N6/c1-24(2)28-16-14-17-29(25(3)4)34(28)39-22-21-37(8)35(39)40-26(5)41(32-20-13-12-19-31(32)40)36(6,7)33-23-27-15-10-11-18-30(27)38(33)9;1-22(2)25-14-12-15-26(23(3)4)30(25)35-21-20-34(9)31(35)36-24(5)37(28-17-11-10-16-27(28)36)32(6,7)29-18-13-19-33(29)8;1-21(2)24-13-12-14-25(22(3)4)28(24)35-20-19-34(9)30(35)36-23(5)37(27-16-11-10-15-26(27)36)31(6,7)29-32-17-18-33(29)8;1-19(2)23-12-11-13-24(20(3)4)26(23)33-15-14-30(9)27(33)32-16-17-34(22(32)6)28(7,8)25-18-21(5)29-31(25)10/h10-26H,1-9H3;10-24H,1-9H3;10-23H,1-9H3;11-20,22H,1-10H3/q4*+1/t26-;24-;23-;22-/m1111/s1
• InChIKey: GDSQMFWSZZITKL-PMGYILSNSA-N
• XLogP: 27.39
• TPSA: 106.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.89
LogP ≤ 5	27.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

The IUPAC name of 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole (CID 158339270) is 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole.

What is the SMILES notation for 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

The canonical SMILES for 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1c2ccccc2N(C(C)(C)c2cc3ccccc3n2C)[C@@H]1C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1c2ccccc2N(C(C)(C)c2cccn2C)[C@@H]1C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1N1c2ccccc2N(C(C)(C)c2nccn2C)[C@@H]1C.Cc1cc(C(C)(C)N2C=CN(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n(C)n1.

What is the InChIKey of 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

The InChIKey is GDSQMFWSZZITKL-PMGYILSNSA-N. The full InChI is InChI=1S/C36H44N5.C32H42N5.C31H41N6.C28H41N6/c1-24(2)28-16-14-17-29(25(3)4)34(28)39-22-21-37(8)35(39)40-26(5)41(32-20-13-12-19-31(32)40)36(6,7)33-23-27-15-10-11-18-30(27)38(33)9;1-22(2)25-14-12-15-26(23(3)4)30(25)35-21-20-34(9)31(35)36-24(5)37(28-17-11-10-16-27(28)36)32(6,7)29-18-13-19-33(29)8;1-21(2)24-13-12-14-25(22(3)4)28(24)35-20-19-34(9)30(35)36-23(5)37(27-16-11-10-15-26(27)36)31(6,7)29-32-17-18-33(29)8;1-19(2)23-12-11-13-24(20(3)4)26(23)33-15-14-30(9)27(33)32-16-17-34(22(32)6)28(7,8)25-18-21(5)29-31(25)10/h10-26H,1-9H3;10-24H,1-9H3;10-23H,1-9H3;11-20,22H,1-10H3/q4*+1/t26-;24-;23-;22-/m1111/s1.

What are the key properties of 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole has a molecular weight of 2002.89 g/mol, XLogP of 27.39, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1,3-dimethylpyrazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-benzimidazole;(2S)-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole is sourced from PubChem (CID 158339270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).