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-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

C66H94N20O4+4 — CID 157131355

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-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

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-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 (PubChem CID 157131355) has the molecular formula C66H94N20O4+4 and a molecular weight of 1231.61 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-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.

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-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
• PubChem CID: 157131355
• Molecular Formula: C66H94N20O4+4
• Molecular Weight: 1231.61 g/mol
• Exact Mass: 1230.77
• 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-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
• SMILES: 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)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/C19H24N5O.2C16H24N5O.C15H22N5O/c1-14-23(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;1-12-17-11-14(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;1-12-19(14-18(5)10-11-21-14)8-9-20(12)15(2,3)13-16-6-7-17(13)4/h6-14H,1-5H3;2*7-11,13H,1-6H3;6-12H,1-5H3/q4*+1/t14-;2*13-;12-/m1111/s1
• InChIKey: XDILIFKIBDFOIU-OJEWIFTGSA-N
• XLogP: 8.62
• TPSA: 165.28 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.61
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-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?

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-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 (CID 157131355) 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-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.

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-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?

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-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 is 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)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-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?

The InChIKey is XDILIFKIBDFOIU-OJEWIFTGSA-N. The full InChI is InChI=1S/C19H24N5O.2C16H24N5O.C15H22N5O/c1-14-23(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;1-12-17-11-14(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;1-12-19(14-18(5)10-11-21-14)8-9-20(12)15(2,3)13-16-6-7-17(13)4/h6-14H,1-5H3;2*7-11,13H,1-6H3;6-12H,1-5H3/q4*+1/t14-;2*13-;12-/m1111/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-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?

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-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 has a molecular weight of 1231.61 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 20 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-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 is sourced from PubChem (CID 157131355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).