(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole

C121H163N28+5 — CID 158548311

About (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole

(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole (PubChem CID 158548311) has the molecular formula C121H163N28+5 and a molecular weight of 2009.83 g/mol. Its IUPAC name is (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole.

Molecular Properties

• Compound Name: (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole
• PubChem CID: 158548311
• Molecular Formula: C121H163N28+5
• Molecular Weight: 2009.83 g/mol
• Exact Mass: 2008.36
• IUPAC Name: (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole
• SMILES: CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3cc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3cccn3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3nc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3nccn3C)[C@@H]2C)n1C.Cc1ncc(C(C)(C)N2c3ccccc3N(c3cc[n+](C(C)C)n3C)[C@H]2C)n1C
• InChI: InChI=1S/C27H34N5.C26H33N6.C23H33N6.C23H32N5.C22H31N6/c1-19(2)30-17-16-26(29(30)7)31-20(3)32(24-15-11-10-14-23(24)31)27(4,5)25-18-21-12-8-9-13-22(21)28(25)6;1-18(2)30-17-16-24(29(30)7)31-19(3)32(23-15-11-10-14-22(23)31)26(4,5)25-27-20-12-8-9-13-21(20)28(25)6;1-16(2)27-14-13-22(26(27)8)28-18(4)29(20-12-10-9-11-19(20)28)23(5,6)21-15-24-17(3)25(21)7;1-17(2)26-16-14-22(25(26)7)27-18(3)28(20-12-9-8-11-19(20)27)23(4,5)21-13-10-15-24(21)6;1-16(2)26-14-12-20(25(26)7)27-17(3)28(19-11-9-8-10-18(19)27)22(4,5)21-23-13-15-24(21)6/h8-20H,1-7H3;8-19H,1-7H3;9-16,18H,1-8H3;8-18H,1-7H3;8-17H,1-7H3/q5*+1/t20-;19-;2*18-;17-/m11111/s1
• InChIKey: QXNCOSOAFCGLPJ-CCRSLWRMSA-N
• XLogP: 23.16
• TPSA: 139.77 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.83
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

The IUPAC name of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole (CID 158548311) is (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole.

What is the SMILES notation for (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

The canonical SMILES for (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole is CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3cc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3cccn3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3nc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2c3ccccc3N(C(C)(C)c3nccn3C)[C@@H]2C)n1C.Cc1ncc(C(C)(C)N2c3ccccc3N(c3cc[n+](C(C)C)n3C)[C@H]2C)n1C.

What is the InChIKey of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

The InChIKey is QXNCOSOAFCGLPJ-CCRSLWRMSA-N. The full InChI is InChI=1S/C27H34N5.C26H33N6.C23H33N6.C23H32N5.C22H31N6/c1-19(2)30-17-16-26(29(30)7)31-20(3)32(24-15-11-10-14-23(24)31)27(4,5)25-18-21-12-8-9-13-22(21)28(25)6;1-18(2)30-17-16-24(29(30)7)31-19(3)32(23-15-11-10-14-22(23)31)26(4,5)25-27-20-12-8-9-13-21(20)28(25)6;1-16(2)27-14-13-22(26(27)8)28-18(4)29(20-12-10-9-11-19(20)28)23(5,6)21-15-24-17(3)25(21)7;1-17(2)26-16-14-22(25(26)7)27-18(3)28(20-12-9-8-11-19(20)27)23(4,5)21-13-10-15-24(21)6;1-16(2)26-14-12-20(25(26)7)27-17(3)28(19-11-9-8-10-18(19)27)22(4,5)21-23-13-15-24(21)6/h8-20H,1-7H3;8-19H,1-7H3;9-16,18H,1-8H3;8-18H,1-7H3;8-17H,1-7H3/q5*+1/t20-;19-;2*18-;17-/m11111/s1.

What are the key properties of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole?

(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole has a molecular weight of 2009.83 g/mol, XLogP of 23.16, 20 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylimidazol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(1-methylindol-2-yl)propan-2-yl]-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]benzimidazole;(2S)-2-methyl-1-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazole is sourced from PubChem (CID 158548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).