[4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide

C26H28IN3O3 — CID 161367279

About [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide

[4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide (PubChem CID 161367279) has the molecular formula C26H28IN3O3 and a molecular weight of 557.43 g/mol. Its IUPAC name is [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide.

Molecular Properties

• Compound Name: [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
• PubChem CID: 161367279
• Molecular Formula: C26H28IN3O3
• Molecular Weight: 557.43 g/mol
• Exact Mass: 557.12
• IUPAC Name: [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
• SMILES: CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)OC(CN3C(=O)CCC3=O)=C2)cc1.[I-]
• InChI: InChI=1S/C26H28N3O3.HI/c1-27(2)21-9-5-18(6-10-21)20-15-23(17-29-25(30)13-14-26(29)31)32-24(16-20)19-7-11-22(12-8-19)28(3)4;/h5-12,15-16H,13-14,17H2,1-4H3;1H/q+1;/p-1
• InChIKey: DNTGOAILFJOMBZ-UHFFFAOYSA-M
• XLogP: 0.30
• TPSA: 52.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?

The IUPAC name of [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide (CID 161367279) is [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide.

What is the SMILES notation for [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?

The canonical SMILES for [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide is CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)OC(CN3C(=O)CCC3=O)=C2)cc1.[I-].

What is the InChIKey of [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?

The InChIKey is DNTGOAILFJOMBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N3O3.HI/c1-27(2)21-9-5-18(6-10-21)20-15-23(17-29-25(30)13-14-26(29)31)32-24(16-20)19-7-11-22(12-8-19)28(3)4;/h5-12,15-16H,13-14,17H2,1-4H3;1H/q+1;/p-1.

What are the key properties of [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?

[4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide has a molecular weight of 557.43 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(dimethylamino)phenyl]-6-[(2,5-dioxopyrrolidin-1-yl)methyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 161367279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).