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

C95H124N23O5+5 — CID 158297646

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

2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium (PubChem CID 158297646) has the molecular formula C95H124N23O5+5 and a molecular weight of 1668.19 g/mol. Its IUPAC name is 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium
• PubChem CID: 158297646
• Molecular Formula: C95H124N23O5+5
• Molecular Weight: 1668.19 g/mol
• Exact Mass: 1667.01
• IUPAC Name: 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium
• SMILES: C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1cc2ccccc2n1C.C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1cccn1C.C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1nccn1C.Cc1cc(C(C)(C)N2C=CN(c3occ[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2C=CN(c3occ[n+]3C)[C@H]2C)n1C
• InChI: InChI=1S/C24H27N4O.C20H25N4O.C19H24N5O.2C16H24N5O/c1-17-27(23-25(4)14-15-29-23)20-12-8-9-13-21(20)28(17)24(2,3)22-16-18-10-6-7-11-19(18)26(22)5;1-15-23(19-22(5)13-14-25-19)16-9-6-7-10-17(16)24(15)20(2,3)18-11-8-12-21(18)4;1-14-23(18-22(5)12-13-25-18)15-8-6-7-9-16(15)24(14)19(2,3)17-20-10-11-21(17)4;1-12-17-11-14(19(12)6)16(3,4)21-8-7-20(13(21)2)15-18(5)9-10-22-15;1-12-11-14(19(6)17-12)16(3,4)21-8-7-20(13(21)2)15-18(5)9-10-22-15/h6-17H,1-5H3;6-15H,1-5H3;6-14H,1-5H3;2*7-11,13H,1-6H3/q5*+1/t17-;15-;14-;2*13-/m11111/s1
• InChIKey: MKOCPEZXAACCAO-MQLVRDOJSA-N
• XLogP: 15.64
• TPSA: 180.82 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.19
LogP ≤ 5	15.64
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-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium?

The IUPAC name of 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium (CID 158297646) is 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium.

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

The canonical SMILES for 2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium is C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1cc2ccccc2n1C.C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1cccn1C.C[C@@H]1N(c2occ[n+]2C)c2ccccc2N1C(C)(C)c1nccn1C.Cc1cc(C(C)(C)N2C=CN(c3occ[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2C=CN(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-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium?

The InChIKey is MKOCPEZXAACCAO-MQLVRDOJSA-N. The full InChI is InChI=1S/C24H27N4O.C20H25N4O.C19H24N5O.2C16H24N5O/c1-17-27(23-25(4)14-15-29-23)20-12-8-9-13-21(20)28(17)24(2,3)22-16-18-10-6-7-11-19(18)26(22)5;1-15-23(19-22(5)13-14-25-19)16-9-6-7-10-17(16)24(15)20(2,3)18-11-8-12-21(18)4;1-14-23(18-22(5)12-13-25-18)15-8-6-7-9-16(15)24(14)19(2,3)17-20-10-11-21(17)4;1-12-17-11-14(19(12)6)16(3,4)21-8-7-20(13(21)2)15-18(5)9-10-22-15;1-12-11-14(19(6)17-12)16(3,4)21-8-7-20(13(21)2)15-18(5)9-10-22-15/h6-17H,1-5H3;6-15H,1-5H3;6-14H,1-5H3;2*7-11,13H,1-6H3/q5*+1/t17-;15-;14-;2*13-/m11111/s1.

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

2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium has a molecular weight of 1668.19 g/mol, XLogP of 15.64, 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-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-imidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylimidazol-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-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium is sourced from PubChem (CID 158297646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).