3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate

C31H30N2O3SSe — CID 59931791

About 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate

3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate (PubChem CID 59931791) has the molecular formula C31H30N2O3SSe and a molecular weight of 589.62 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate
• PubChem CID: 59931791
• Molecular Formula: C31H30N2O3SSe
• Molecular Weight: 589.62 g/mol
• Exact Mass: 590.11
• IUPAC Name: 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate
• SMILES: CC[n+]1ccc(/C=C\C(C)=C/C=C2\[Se]c3ccc4ccccc4c3N2CCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C31H30N2O3SSe/c1-3-32-21-19-25(26-10-6-7-12-28(26)32)15-13-23(2)14-18-30-33(20-8-22-37(34,35)36)31-27-11-5-4-9-24(27)16-17-29(31)38-30/h4-7,9-19,21H,3,8,20,22H2,1-2H3
• InChIKey: CNUCTLNOPRGDKX-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 64.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	4.89
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate (CID 59931791) is 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate is CC[n+]1ccc(/C=C\C(C)=C/C=C2\[Se]c3ccc4ccccc4c3N2CCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate?

The InChIKey is CNUCTLNOPRGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3SSe/c1-3-32-21-19-25(26-10-6-7-12-28(26)32)15-13-23(2)14-18-30-33(20-8-22-37(34,35)36)31-27-11-5-4-9-24(27)16-17-29(31)38-30/h4-7,9-19,21H,3,8,20,22H2,1-2H3.

What are the key properties of 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate?

3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate has a molecular weight of 589.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59931791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).