2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium

C99H126N23O3S2+5 — CID 158079434

About 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium

2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium (PubChem CID 158079434) has the molecular formula C99H126N23O3S2+5 and a molecular weight of 1750.39 g/mol. Its IUPAC name is 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium
• PubChem CID: 158079434
• Molecular Formula: C99H126N23O3S2+5
• Molecular Weight: 1750.39 g/mol
• Exact Mass: 1748.98
• IUPAC Name: 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium
• SMILES: C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1nc2ccccc2n1C.C[C@@H]1N(c2scc[n+]2C)C=CN1C(C)(C)c1cc2ccccc2n1C.C[C@@H]1N(c2scc[n+]2C)C=CN1C(C)(C)c1cccn1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3occ[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2c3ccccc3N(c3occ[n+]3C)[C@H]2C)n1C
• InChI: InChI=1S/C23H26N5O.2C20H26N5O.C20H25N4S.C16H23N4S/c1-16-27(22-25(4)14-15-29-22)19-12-8-9-13-20(19)28(16)23(2,3)21-24-17-10-6-7-11-18(17)26(21)5;1-14-21-13-18(23(14)6)20(3,4)25-15(2)24(19-22(5)11-12-26-19)16-9-7-8-10-17(16)25;1-14-13-18(23(6)21-14)20(3,4)25-15(2)24(19-22(5)11-12-26-19)16-9-7-8-10-17(16)25;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;1-13-19(15-18(5)11-12-21-15)9-10-20(13)16(2,3)14-7-6-8-17(14)4/h6-16H,1-5H3;2*7-13,15H,1-6H3;6-15H,1-5H3;6-13H,1-5H3/q5*+1/t16-;3*15-;13-/m11111/s1
• InChIKey: DVWLYYDEBTWPGZ-GXNJLGMMSA-N
• XLogP: 17.73
• TPSA: 154.54 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.39
LogP ≤ 5	17.73
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 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

The IUPAC name of 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium (CID 158079434) is 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium.

What is the SMILES notation for 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

The canonical SMILES for 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium is C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1nc2ccccc2n1C.C[C@@H]1N(c2scc[n+]2C)C=CN1C(C)(C)c1cc2ccccc2n1C.C[C@@H]1N(c2scc[n+]2C)C=CN1C(C)(C)c1cccn1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3occ[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2c3ccccc3N(c3occ[n+]3C)[C@H]2C)n1C.

What is the InChIKey of 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

The InChIKey is DVWLYYDEBTWPGZ-GXNJLGMMSA-N. The full InChI is InChI=1S/C23H26N5O.2C20H26N5O.C20H25N4S.C16H23N4S/c1-16-27(22-25(4)14-15-29-22)19-12-8-9-13-20(19)28(16)23(2,3)21-24-17-10-6-7-11-18(17)26(21)5;1-14-21-13-18(23(14)6)20(3,4)25-15(2)24(19-22(5)11-12-26-19)16-9-7-8-10-17(16)25;1-14-13-18(23(6)21-14)20(3,4)25-15(2)24(19-22(5)11-12-26-19)16-9-7-8-10-17(16)25;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;1-13-19(15-18(5)11-12-21-15)9-10-20(13)16(2,3)14-7-6-8-17(14)4/h6-16H,1-5H3;2*7-13,15H,1-6H3;6-15H,1-5H3;6-13H,1-5H3/q5*+1/t16-;3*15-;13-/m11111/s1.

What are the key properties of 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium has a molecular weight of 1750.39 g/mol, XLogP of 17.73, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-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-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium is sourced from PubChem (CID 158079434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).