3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium

C25H27N2Se2+ — CID 86138449

About 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium

3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium (PubChem CID 86138449) has the molecular formula C25H27N2Se2+ and a molecular weight of 513.43 g/mol. Its IUPAC name is 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium.

Molecular Properties

• Compound Name: 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium
• PubChem CID: 86138449
• Molecular Formula: C25H27N2Se2+
• Molecular Weight: 513.43 g/mol
• Exact Mass: 515.05
• IUPAC Name: 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium
• SMILES: CCc1cccc2[se]c(C=CC=CC=C3[Se]c4ccccc4N3CC)[n+](CC)c12
• InChI: InChI=1S/C25H27N2Se2/c1-4-19-13-12-16-22-25(19)27(6-3)24(29-22)18-9-7-8-17-23-26(5-2)20-14-10-11-15-21(20)28-23/h7-18H,4-6H2,1-3H3/q+1
• InChIKey: DDYSVMVPVOBJRO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium?

The IUPAC name of 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium (CID 86138449) is 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium.

What is the SMILES notation for 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium?

The canonical SMILES for 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium is CCc1cccc2[se]c(C=CC=CC=C3[Se]c4ccccc4N3CC)[n+](CC)c12.

What is the InChIKey of 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium?

The InChIKey is DDYSVMVPVOBJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2Se2/c1-4-19-13-12-16-22-25(19)27(6-3)24(29-22)18-9-7-8-17-23-26(5-2)20-14-10-11-15-21(20)28-23/h7-18H,4-6H2,1-3H3/q+1.

What are the key properties of 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium?

3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium has a molecular weight of 513.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoselenazol-3-ium is sourced from PubChem (CID 86138449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).