[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C27H29N2+ — CID 22952644

About [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 22952644) has the molecular formula C27H29N2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 22952644
• Molecular Formula: C27H29N2+
• Molecular Weight: 381.54 g/mol
• Exact Mass: 381.23
• IUPAC Name: [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc(/C=C/C(=C/C=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1
• InChI: InChI=1S/C27H29N2/c1-28(2)26-18-12-22(13-19-26)10-16-25(24-8-6-5-7-9-24)17-11-23-14-20-27(21-15-23)29(3)4/h5-21H,1-4H3/q+1
• InChIKey: JKMHIEMIHVWHFT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 22952644) is [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(/C=C/C(=C/C=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.

What is the InChIKey of [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is JKMHIEMIHVWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2/c1-28(2)26-18-12-22(13-19-26)10-16-25(24-8-6-5-7-9-24)17-11-23-14-20-27(21-15-23)29(3)4/h5-21H,1-4H3/q+1.

What are the key properties of [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 381.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 22952644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).