(2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium

C94H129N24O4+5 — CID 160900409

About (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium

(2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium (PubChem CID 160900409) has the molecular formula C94H129N24O4+5 and a molecular weight of 1659.23 g/mol. Its IUPAC name is (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium
• PubChem CID: 160900409
• Molecular Formula: C94H129N24O4+5
• Molecular Weight: 1659.23 g/mol
• Exact Mass: 1658.06
• IUPAC Name: (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium
• SMILES: C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1cc2ccccc2n1C.C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1cccn1C.C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1nc2ccccc2n1C.C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1nccn1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3c[n+](C(C)C)c(C)n3C)[C@H]2C)n(C)n1
• InChI: InChI=1S/C24H35N6.C20H25N4O.C19H24N5O.C16H23N4O.C15H22N5O/c1-16(2)28-15-23(26(8)18(28)4)29-19(5)30(21-13-11-10-12-20(21)29)24(6,7)22-14-17(3)25-27(22)9;1-15-23(19-21(4)12-13-25-19)10-11-24(15)20(2,3)18-14-16-8-6-7-9-17(16)22(18)5;1-14-23(18-21(4)12-13-25-18)10-11-24(14)19(2,3)17-20-15-8-6-7-9-16(15)22(17)5;1-13-19(15-18(5)11-12-21-15)9-10-20(13)16(2,3)14-7-6-8-17(14)4;1-12-19(14-18(5)10-11-21-14)8-9-20(12)15(2,3)13-16-6-7-17(13)4/h10-16,19H,1-9H3;6-15H,1-5H3;6-14H,1-5H3;6-13H,1-5H3;6-12H,1-5H3/q5*+1/t19-;15-;14-;13-;12-/m11111/s1
• InChIKey: YBRWLQAVOSMOLI-CGTYQVRASA-N
• XLogP: 14.85
• TPSA: 172.61 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.23
LogP ≤ 5	14.85
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-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium?

The IUPAC name of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium (CID 160900409) is (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium.

What is the SMILES notation for (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium?

The canonical SMILES for (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium is C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1cc2ccccc2n1C.C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1cccn1C.C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1nc2ccccc2n1C.C[C@@H]1N(c2occ[n+]2C)C=CN1C(C)(C)c1nccn1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3c[n+](C(C)C)c(C)n3C)[C@H]2C)n(C)n1.

What is the InChIKey of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium?

The InChIKey is YBRWLQAVOSMOLI-CGTYQVRASA-N. The full InChI is InChI=1S/C24H35N6.C20H25N4O.C19H24N5O.C16H23N4O.C15H22N5O/c1-16(2)28-15-23(26(8)18(28)4)29-19(5)30(21-13-11-10-12-20(21)29)24(6,7)22-14-17(3)25-27(22)9;1-15-23(19-21(4)12-13-25-19)10-11-24(15)20(2,3)18-14-16-8-6-7-9-17(16)22(18)5;1-14-23(18-21(4)12-13-25-18)10-11-24(14)19(2,3)17-20-15-8-6-7-9-16(15)22(17)5;1-13-19(15-18(5)11-12-21-15)9-10-20(13)16(2,3)14-7-6-8-17(14)4;1-12-19(14-18(5)10-11-21-14)8-9-20(12)15(2,3)13-16-6-7-17(13)4/h10-16,19H,1-9H3;6-15H,1-5H3;6-14H,1-5H3;6-13H,1-5H3;6-12H,1-5H3/q5*+1/t19-;15-;14-;13-;12-/m11111/s1.

What are the key properties of (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium?

(2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium has a molecular weight of 1659.23 g/mol, XLogP of 14.85, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazole;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium is sourced from PubChem (CID 160900409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).