3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid

C28H27N2O4SSe+ — CID 21119126

About 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid (PubChem CID 21119126) has the molecular formula C28H27N2O4SSe+ and a molecular weight of 566.56 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 21119126
• Molecular Formula: C28H27N2O4SSe+
• Molecular Weight: 566.56 g/mol
• Exact Mass: 567.09
• IUPAC Name: 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
• SMILES: COc1ccc2c(ccc(/C=C3\[Se]c4ccccc4N3CCCS(=O)(=O)O)[n+]2Cc2ccccc2)c1
• InChI: InChI=1S/C28H26N2O4SSe/c1-34-24-14-15-25-22(18-24)12-13-23(30(25)20-21-8-3-2-4-9-21)19-28-29(16-7-17-35(31,32)33)26-10-5-6-11-27(26)36-28/h2-6,8-15,18-19H,7,16-17,20H2,1H3/p+1
• InChIKey: JPJKPLMLKCYKKM-UHFFFAOYSA-O
• XLogP: 3.61
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid (CID 21119126) is 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid is COc1ccc2c(ccc(/C=C3\[Se]c4ccccc4N3CCCS(=O)(=O)O)[n+]2Cc2ccccc2)c1.

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

The InChIKey is JPJKPLMLKCYKKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N2O4SSe/c1-34-24-14-15-25-22(18-24)12-13-23(30(25)20-21-8-3-2-4-9-21)19-28-29(16-7-17-35(31,32)33)26-10-5-6-11-27(26)36-28/h2-6,8-15,18-19H,7,16-17,20H2,1H3/p+1.

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

3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid has a molecular weight of 566.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 21119126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).