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

C24H24ClIN2S — CID 136577486

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

(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide (PubChem CID 136577486) has the molecular formula C24H24ClIN2S and a molecular weight of 534.89 g/mol. Its IUPAC name is (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
• PubChem CID: 136577486
• Molecular Formula: C24H24ClIN2S
• Molecular Weight: 534.89 g/mol
• Exact Mass: 534.04
• IUPAC Name: (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C\c2cc(C)[n+](Cc3ccc(Cl)cc3)c(C)c2)Sc2ccccc21.[I-]
• InChI: InChI=1S/C24H24ClN2S.HI/c1-4-26-22-7-5-6-8-23(22)28-24(26)15-20-13-17(2)27(18(3)14-20)16-19-9-11-21(25)12-10-19;/h5-15H,4,16H2,1-3H3;1H/q+1;/p-1
• InChIKey: DWUDDDJZSBYSJD-UHFFFAOYSA-M
• XLogP: 3.23
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.89
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide?

The IUPAC name of (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide (CID 136577486) is (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide.

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

The canonical SMILES for (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide is CCN1/C(=C\c2cc(C)[n+](Cc3ccc(Cl)cc3)c(C)c2)Sc2ccccc21.[I-].

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

The InChIKey is DWUDDDJZSBYSJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24ClN2S.HI/c1-4-26-22-7-5-6-8-23(22)28-24(26)15-20-13-17(2)27(18(3)14-20)16-19-9-11-21(25)12-10-19;/h5-15H,4,16H2,1-3H3;1H/q+1;/p-1.

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

(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide has a molecular weight of 534.89 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 136577486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).