2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide

C24H24N3OSe2+ — CID 59043309

About 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide

2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide (PubChem CID 59043309) has the molecular formula C24H24N3OSe2+ and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide.

Molecular Properties

• Compound Name: 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide
• PubChem CID: 59043309
• Molecular Formula: C24H24N3OSe2+
• Molecular Weight: 528.40 g/mol
• Exact Mass: 530.02
• IUPAC Name: 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide
• SMILES: CCN1C(=CC=C(C=Cc2[se]c3ccccc3[n+]2CC)C(N)=O)[Se]c2ccccc21
• InChI: InChI=1S/C24H23N3OSe2/c1-3-26-18-9-5-7-11-20(18)29-22(26)15-13-17(24(25)28)14-16-23-27(4-2)19-10-6-8-12-21(19)30-23/h5-16H,3-4H2,1-2H3,(H-,25,28)/p+1
• InChIKey: IXAASVFXIAAQNJ-UHFFFAOYSA-O
• XLogP: 2.34
• TPSA: 50.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide?

The IUPAC name of 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide (CID 59043309) is 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide.

What is the SMILES notation for 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide?

The canonical SMILES for 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide is CCN1C(=CC=C(C=Cc2[se]c3ccccc3[n+]2CC)C(N)=O)[Se]c2ccccc21.

What is the InChIKey of 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide?

The InChIKey is IXAASVFXIAAQNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3OSe2/c1-3-26-18-9-5-7-11-20(18)29-22(26)15-13-17(24(25)28)14-16-23-27(4-2)19-10-6-8-12-21(19)30-23/h5-16H,3-4H2,1-2H3,(H-,25,28)/p+1.

What are the key properties of 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide?

2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide has a molecular weight of 528.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-4-(3-ethyl-1,3-benzoselenazol-2-ylidene)but-2-enamide is sourced from PubChem (CID 59043309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).