(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide

C22H23IN2Se — CID 6441922

About (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide

(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide (PubChem CID 6441922) has the molecular formula C22H23IN2Se and a molecular weight of 521.30 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
• PubChem CID: 6441922
• Molecular Formula: C22H23IN2Se
• Molecular Weight: 521.30 g/mol
• Exact Mass: 522.01
• IUPAC Name: (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
• SMILES: CCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)[Se]c2ccccc21.[I-]
• InChI: InChI=1S/C22H23N2Se.HI/c1-4-23-18(12-11-17-14-16(3)10-13-19(17)23)15-22-24(5-2)20-8-6-7-9-21(20)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: RKVHOXAJXCFFTN-UHFFFAOYSA-M
• XLogP: 0.63
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.30
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?

The IUPAC name of (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide (CID 6441922) is (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide.

What is the SMILES notation for (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?

The canonical SMILES for (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide is CCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)[Se]c2ccccc21.[I-].

What is the InChIKey of (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?

The InChIKey is RKVHOXAJXCFFTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2Se.HI/c1-4-23-18(12-11-17-14-16(3)10-13-19(17)23)15-22-24(5-2)20-8-6-7-9-21(20)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?

(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide has a molecular weight of 521.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide is sourced from PubChem (CID 6441922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).