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-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

C76H100N18O2S2+4 — CID 161169794

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-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-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 161169794) has the molecular formula C76H100N18O2S2+4 and a molecular weight of 1361.89 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-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-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: 161169794
• Molecular Formula: C76H100N18O2S2+4
• Molecular Weight: 1361.89 g/mol
• Exact Mass: 1360.77
• 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-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(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/2C20H26N5O.C20H25N4S.C16H23N4S/c1-14-21-13-18(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/h2*7-13,15H,1-6H3;6-15H,1-5H3;6-13H,1-5H3/q4*+1/t3*15-;13-/m1111/s1
• InChIKey: LQWFUGYHYWANKS-MINZYEJCSA-N
• XLogP: 13.50
• TPSA: 113.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.89
LogP ≤ 5	13.50
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 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-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-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 161169794) 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-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-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-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(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-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 LQWFUGYHYWANKS-MINZYEJCSA-N. The full InChI is InChI=1S/2C20H26N5O.C20H25N4S.C16H23N4S/c1-14-21-13-18(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/h2*7-13,15H,1-6H3;6-15H,1-5H3;6-13H,1-5H3/q4*+1/t3*15-;13-/m1111/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-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-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 1361.89 g/mol, XLogP of 13.50, 12 rotatable bonds, 0 hydrogen bond donors, and 18 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-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 161169794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).