[4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C39H47N4+ — CID 87900673

About [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 87900673) has the molecular formula C39H47N4+ and a molecular weight of 571.83 g/mol. Its IUPAC name is [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 87900673
• Molecular Formula: C39H47N4+
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.38
• IUPAC Name: [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CCN(CC)c1ccc(C(/C=C/C=C(\c2ccc(N)cc2)c2ccc(N(CC)CC)cc2)=C2C=CC(=[N+](C)C)C=C2)cc1
• InChI: InChI=1S/C39H46N4/c1-7-42(8-2)36-26-18-32(19-27-36)38(30-14-22-34(40)23-15-30)12-11-13-39(31-16-24-35(25-17-31)41(5)6)33-20-28-37(29-21-33)43(9-3)10-4/h11-29,40H,7-10H2,1-6H3/p+1
• InChIKey: HFRQWUGQFZJSLB-UHFFFAOYSA-O
• XLogP: 8.24
• TPSA: 35.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	8.24
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': '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-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 87900673) is [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CCN(CC)c1ccc(C(/C=C/C=C(\c2ccc(N)cc2)c2ccc(N(CC)CC)cc2)=C2C=CC(=[N+](C)C)C=C2)cc1.

What is the InChIKey of [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is HFRQWUGQFZJSLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46N4/c1-7-42(8-2)36-26-18-32(19-27-36)38(30-14-22-34(40)23-15-30)12-11-13-39(31-16-24-35(25-17-31)41(5)6)33-20-28-37(29-21-33)43(9-3)10-4/h11-29,40H,7-10H2,1-6H3/p+1.

What are the key properties of [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 571.83 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 87900673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).