(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole

C25H27N2O2Se2+ — CID 177430740

About (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole

(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole (PubChem CID 177430740) has the molecular formula C25H27N2O2Se2+ and a molecular weight of 545.42 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole
• PubChem CID: 177430740
• Molecular Formula: C25H27N2O2Se2+
• Molecular Weight: 545.42 g/mol
• Exact Mass: 547.04
• IUPAC Name: (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole
• SMILES: CCN1/C(=C\C=C\C=C\c2[se]c3ccc(OC)cc3[n+]2CC)[Se]c2ccc(OC)cc21
• InChI: InChI=1S/C25H27N2O2Se2/c1-5-26-20-16-18(28-3)12-14-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-17-19(29-4)13-15-23(21)31-25/h7-17H,5-6H2,1-4H3/q+1
• InChIKey: AHNLYFSPKBFUFF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole?

The IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole (CID 177430740) is (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole.

What is the SMILES notation for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole?

The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole is CCN1/C(=C\C=C\C=C\c2[se]c3ccc(OC)cc3[n+]2CC)[Se]c2ccc(OC)cc21.

What is the InChIKey of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole?

The InChIKey is AHNLYFSPKBFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O2Se2/c1-5-26-20-16-18(28-3)12-14-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-17-19(29-4)13-15-23(21)31-25/h7-17H,5-6H2,1-4H3/q+1.

What are the key properties of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole?

(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole has a molecular weight of 545.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole is sourced from PubChem (CID 177430740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).