[4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C29H30N3OSe+ — CID 10886152

About [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 10886152) has the molecular formula C29H30N3OSe+ and a molecular weight of 515.54 g/mol. Its IUPAC name is [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 10886152
• Molecular Formula: C29H30N3OSe+
• Molecular Weight: 515.54 g/mol
• Exact Mass: 516.15
• IUPAC Name: [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: C[N+](C)=C1C=CC(=C2C=C(c3ccc(N)cc3)[Se]C(c3ccc(N4CCOCC4)cc3)=C2)C=C1
• InChI: InChI=1S/C29H29N3OSe/c1-31(2)26-11-5-21(6-12-26)24-19-28(22-3-9-25(30)10-4-22)34-29(20-24)23-7-13-27(14-8-23)32-15-17-33-18-16-32/h3-14,19-20,30H,15-18H2,1-2H3/p+1
• InChIKey: BWVFORSGZJDRSX-UHFFFAOYSA-O
• XLogP: 4.34
• TPSA: 41.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 10886152) is [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=C2C=C(c3ccc(N)cc3)[Se]C(c3ccc(N4CCOCC4)cc3)=C2)C=C1.

What is the InChIKey of [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is BWVFORSGZJDRSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N3OSe/c1-31(2)26-11-5-21(6-12-26)24-19-28(22-3-9-25(30)10-4-22)34-29(20-24)23-7-13-27(14-8-23)32-15-17-33-18-16-32/h3-14,19-20,30H,15-18H2,1-2H3/p+1.

What are the key properties of [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 515.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-aminophenyl)-6-(4-morpholin-4-ylphenyl)selenopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 10886152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).