3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide

C23H25IN2O2S — CID 158804458

About 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide

3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (PubChem CID 158804458) has the molecular formula C23H25IN2O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
• PubChem CID: 158804458
• Molecular Formula: C23H25IN2O2S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.07
• IUPAC Name: 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
• SMILES: CCN1C(=Cc2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
• InChI: InChI=1S/C23H25N2O2S.HI/c1-5-24-17(8-7-16-13-18(26-3)9-11-20(16)24)14-23-25(6-2)21-15-19(27-4)10-12-22(21)28-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: RFWRRCFVBUSVQB-UHFFFAOYSA-M
• XLogP: 2.10
• TPSA: 25.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', '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 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?

The IUPAC name of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (CID 158804458) is 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.

What is the SMILES notation for 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?

The canonical SMILES for 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is CCN1C(=Cc2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-].

What is the InChIKey of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?

The InChIKey is RFWRRCFVBUSVQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2S.HI/c1-5-24-17(8-7-16-13-18(26-3)9-11-20(16)24)14-23-25(6-2)21-15-19(27-4)10-12-22(21)28-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?

3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide has a molecular weight of 520.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is sourced from PubChem (CID 158804458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).