4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium

C69H96N9OS+7 — CID 161231464

About 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium

4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium (PubChem CID 161231464) has the molecular formula C69H96N9OS+7 and a molecular weight of 1099.66 g/mol. Its IUPAC name is 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium
• PubChem CID: 161231464
• Molecular Formula: C69H96N9OS+7
• Molecular Weight: 1099.66 g/mol
• Exact Mass: 1098.74
• IUPAC Name: 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1ccccc1.C[n+]1ccc(C(C)(C)C)cc1.C[n+]1ccccc1.C[n+]1ccoc1.C[n+]1ccsc1.Cc1cc[n+](C)cc1
• InChI: InChI=1S/C22H27N2.C16H23N2.C10H16N.C7H10N.C6H8N.C4H6NO.C4H6NS/c1-16(2)19-12-9-13-20(17(3)4)21(19)24-15-14-23(5)22(24)18-10-7-6-8-11-18;1-12(2)14-7-6-8-15(13(3)4)16(14)18-10-9-17(5)11-18;1-10(2,3)9-5-7-11(4)8-6-9;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;2*1-5-2-3-6-4-5/h6-17H,1-5H3;6-13H,1-5H3;5-8H,1-4H3;3-6H,1-2H3;2-6H,1H3;2*2-4H,1H3/q7*+1
• InChIKey: FHUOJRWJFUOQMO-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 50.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.66
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium?

The IUPAC name of 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium (CID 161231464) is 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium.

What is the SMILES notation for 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium?

The canonical SMILES for 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1ccccc1.C[n+]1ccc(C(C)(C)C)cc1.C[n+]1ccccc1.C[n+]1ccoc1.C[n+]1ccsc1.Cc1cc[n+](C)cc1.

What is the InChIKey of 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium?

The InChIKey is FHUOJRWJFUOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2.C16H23N2.C10H16N.C7H10N.C6H8N.C4H6NO.C4H6NS/c1-16(2)19-12-9-13-20(17(3)4)21(19)24-15-14-23(5)22(24)18-10-7-6-8-11-18;1-12(2)14-7-6-8-15(13(3)4)16(14)18-10-9-17(5)11-18;1-10(2,3)9-5-7-11(4)8-6-9;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;2*1-5-2-3-6-4-5/h6-17H,1-5H3;6-13H,1-5H3;5-8H,1-4H3;3-6H,1-2H3;2-6H,1H3;2*2-4H,1H3/q7*+1.

What are the key properties of 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium?

4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium has a molecular weight of 1099.66 g/mol, XLogP of 12.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 161231464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).