(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide

C23H27IN4S — CID 136577484

About (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide

(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide (PubChem CID 136577484) has the molecular formula C23H27IN4S and a molecular weight of 518.47 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
• PubChem CID: 136577484
• Molecular Formula: C23H27IN4S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.10
• IUPAC Name: (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C\c2cc(C)[n+](CCCn3ccnc3)c(C)c2)Sc2ccccc21.[I-]
• InChI: InChI=1S/C23H27N4S.HI/c1-4-26-21-8-5-6-9-22(21)28-23(26)16-20-14-18(2)27(19(3)15-20)12-7-11-25-13-10-24-17-25;/h5-6,8-10,13-17H,4,7,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: JPIIMWQJDLUPFU-UHFFFAOYSA-M
• XLogP: 1.81
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide?

The IUPAC name of (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide (CID 136577484) is (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide.

What is the SMILES notation for (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide?

The canonical SMILES for (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide is CCN1/C(=C\c2cc(C)[n+](CCCn3ccnc3)c(C)c2)Sc2ccccc21.[I-].

What is the InChIKey of (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide?

The InChIKey is JPIIMWQJDLUPFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N4S.HI/c1-4-26-21-8-5-6-9-22(21)28-23(26)16-20-14-18(2)27(19(3)15-20)12-7-11-25-13-10-24-17-25;/h5-6,8-10,13-17H,4,7,11-12H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide?

(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide has a molecular weight of 518.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 136577484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).