[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C40H48N4+2 — CID 15400348

About [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 15400348) has the molecular formula C40H48N4+2 and a molecular weight of 584.85 g/mol. Its IUPAC name is [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 15400348
• Molecular Formula: C40H48N4+2
• Molecular Weight: 584.85 g/mol
• Exact Mass: 584.39
• IUPAC Name: [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CC(=C\C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1)/C(C)=C/C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C40H48N4/c1-29(27-39(31-11-19-35(20-12-31)41(3)4)32-13-21-36(22-14-32)42(5)6)30(2)28-40(33-15-23-37(24-16-33)43(7)8)34-17-25-38(26-18-34)44(9)10/h11-28H,1-10H3/q+2/b29-27+,30-28+
• InChIKey: BIFOLPJKENGKNQ-QAVVBOBSSA-N
• XLogP: 7.60
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.85
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 15400348) is [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CC(=C\C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1)/C(C)=C/C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1.

What is the InChIKey of [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is BIFOLPJKENGKNQ-QAVVBOBSSA-N. The full InChI is InChI=1S/C40H48N4/c1-29(27-39(31-11-19-35(20-12-31)41(3)4)32-13-21-36(22-14-32)42(5)6)30(2)28-40(33-15-23-37(24-16-33)43(7)8)34-17-25-38(26-18-34)44(9)10/h11-28H,1-10H3/q+2/b29-27+,30-28+.

What are the key properties of [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 584.85 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 15400348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).