3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid

C24H27N2O5SSe+ — CID 177476736

About 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid (PubChem CID 177476736) has the molecular formula C24H27N2O5SSe+ and a molecular weight of 534.52 g/mol. Its IUPAC name is 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 177476736
• Molecular Formula: C24H27N2O5SSe+
• Molecular Weight: 534.52 g/mol
• Exact Mass: 535.08
• IUPAC Name: 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
• SMILES: CC[n+]1c(/C=C2/[Se]c3ccc(OC)cc3N2CCCS(=O)(=O)O)ccc2cc(OC)ccc21
• InChI: InChI=1S/C24H26N2O5SSe/c1-4-25-18(7-6-17-14-19(30-2)8-10-21(17)25)15-24-26(12-5-13-32(27,28)29)22-16-20(31-3)9-11-23(22)33-24/h6-11,14-16H,4-5,12-13H2,1-3H3/p+1
• InChIKey: TULGBBGFVMDUFF-UHFFFAOYSA-O
• XLogP: 2.59
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid (CID 177476736) is 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid is CC[n+]1c(/C=C2/[Se]c3ccc(OC)cc3N2CCCS(=O)(=O)O)ccc2cc(OC)ccc21.

What is the InChIKey of 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The InChIKey is TULGBBGFVMDUFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O5SSe/c1-4-25-18(7-6-17-14-19(30-2)8-10-21(17)25)15-24-26(12-5-13-32(27,28)29)22-16-20(31-3)9-11-23(22)33-24/h6-11,14-16H,4-5,12-13H2,1-3H3/p+1.

What are the key properties of 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid has a molecular weight of 534.52 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 177476736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).