3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium

C80H100N12O2S2+4 — CID 158364678

About 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium

3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium (PubChem CID 158364678) has the molecular formula C80H100N12O2S2+4 and a molecular weight of 1325.90 g/mol. Its IUPAC name is 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium
• PubChem CID: 158364678
• Molecular Formula: C80H100N12O2S2+4
• Molecular Weight: 1325.90 g/mol
• Exact Mass: 1324.75
• IUPAC Name: 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium
• SMILES: Cc1ccccc1C(C)(C)N1C=CN(c2oc3ccccc3[n+]2C)[C@H]1C.Cc1ccccc1C(C)(C)N1C=CN(c2occ[n+]2C)[C@H]1C.Cc1ccccc1C(C)(C)N1C=CN(c2sc3ccccc3[n+]2C)[C@H]1C.Cc1ccccc1C(C)(C)N1C=CN(c2scc[n+]2C)[C@H]1C
• InChI: InChI=1S/C22H26N3O.C22H26N3S.C18H24N3O.C18H24N3S/c2*1-16-10-6-7-11-18(16)22(3,4)25-15-14-24(17(25)2)21-23(5)19-12-8-9-13-20(19)26-21;2*1-14-8-6-7-9-16(14)18(3,4)21-11-10-20(15(21)2)17-19(5)12-13-22-17/h2*6-15,17H,1-5H3;2*6-13,15H,1-5H3/q4*+1/t2*17-;2*15-/m1111/s1
• InChIKey: PPKZAXTYADTANA-OFKUEASYSA-N
• XLogP: 16.39
• TPSA: 67.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.90
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

The IUPAC name of 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium (CID 158364678) is 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium.

What is the SMILES notation for 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

The canonical SMILES for 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium is Cc1ccccc1C(C)(C)N1C=CN(c2oc3ccccc3[n+]2C)[C@H]1C.Cc1ccccc1C(C)(C)N1C=CN(c2occ[n+]2C)[C@H]1C.Cc1ccccc1C(C)(C)N1C=CN(c2sc3ccccc3[n+]2C)[C@H]1C.Cc1ccccc1C(C)(C)N1C=CN(c2scc[n+]2C)[C@H]1C.

What is the InChIKey of 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

The InChIKey is PPKZAXTYADTANA-OFKUEASYSA-N. The full InChI is InChI=1S/C22H26N3O.C22H26N3S.C18H24N3O.C18H24N3S/c2*1-16-10-6-7-11-18(16)22(3,4)25-15-14-24(17(25)2)21-23(5)19-12-8-9-13-20(19)26-21;2*1-14-8-6-7-9-16(14)18(3,4)21-11-10-20(15(21)2)17-19(5)12-13-22-17/h2*6-15,17H,1-5H3;2*6-13,15H,1-5H3/q4*+1/t2*17-;2*15-/m1111/s1.

What are the key properties of 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium?

3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium has a molecular weight of 1325.90 g/mol, XLogP of 16.39, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-benzoxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(2-methylphenyl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium is sourced from PubChem (CID 158364678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).