(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C24H25IN2S — CID 46912717

About (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 46912717) has the molecular formula C24H25IN2S and a molecular weight of 500.45 g/mol. Its IUPAC name is (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
• PubChem CID: 46912717
• Molecular Formula: C24H25IN2S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.08
• IUPAC Name: (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
• SMILES: CN1/C(=C/c2cc[n+](C3CCCCC3)c3ccccc23)Sc2ccccc21.[I-]
• InChI: InChI=1S/C24H25N2S.HI/c1-25-22-13-7-8-14-23(22)27-24(25)17-18-15-16-26(19-9-3-2-4-10-19)21-12-6-5-11-20(18)21;/h5-8,11-17,19H,2-4,9-10H2,1H3;1H/q+1;/p-1
• InChIKey: YRIULPHWEYCLFM-UHFFFAOYSA-M
• XLogP: 3.18
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 46912717) is (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CN1/C(=C/c2cc[n+](C3CCCCC3)c3ccccc23)Sc2ccccc21.[I-].

What is the InChIKey of (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?

The InChIKey is YRIULPHWEYCLFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2S.HI/c1-25-22-13-7-8-14-23(22)27-24(25)17-18-15-16-26(19-9-3-2-4-10-19)21-12-6-5-11-20(18)21;/h5-8,11-17,19H,2-4,9-10H2,1H3;1H/q+1;/p-1.

What are the key properties of (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?

(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 500.45 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 46912717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).