[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C28H33N2O2+ — CID 58325800

About [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 58325800) has the molecular formula C28H33N2O2+ and a molecular weight of 429.58 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 58325800
• Molecular Formula: C28H33N2O2+
• Molecular Weight: 429.58 g/mol
• Exact Mass: 429.25
• IUPAC Name: [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CC(=O)CCCOc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C28H33N2O2/c1-21(31)7-6-20-32-27-18-12-24(13-19-27)28(22-8-14-25(15-9-22)29(2)3)23-10-16-26(17-11-23)30(4)5/h8-19H,6-7,20H2,1-5H3/q+1
• InChIKey: HBDXGBUMCQOXHV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 32.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 58325800) is [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CC(=O)CCCOc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is HBDXGBUMCQOXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O2/c1-21(31)7-6-20-32-27-18-12-24(13-19-27)28(22-8-14-25(15-9-22)29(2)3)23-10-16-26(17-11-23)30(4)5/h8-19H,6-7,20H2,1-5H3/q+1.

What are the key properties of [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 429.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 58325800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).