2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

C25H27N2S+ — CID 2312216

About 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 2312216) has the molecular formula C25H27N2S+ and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
• PubChem CID: 2312216
• Molecular Formula: C25H27N2S+
• Molecular Weight: 387.57 g/mol
• Exact Mass: 387.19
• IUPAC Name: 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
• SMILES: Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H27N2S/c1-17(2)21-10-12-22(13-11-21)27-18(3)14-20(15-19(27)4)16-25-26(5)23-8-6-7-9-24(23)28-25/h6-17H,1-5H3/q+1
• InChIKey: CQMHEIRSPAAEGK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?

The IUPAC name of 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (CID 2312216) is 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?

The canonical SMILES for 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1-c1ccc(C(C)C)cc1.

What is the InChIKey of 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?

The InChIKey is CQMHEIRSPAAEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2S/c1-17(2)21-10-12-22(13-11-21)27-18(3)14-20(15-19(27)4)16-25-26(5)23-8-6-7-9-24(23)28-25/h6-17H,1-5H3/q+1.

What are the key properties of 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?

2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 387.57 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 2312216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).