(4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate

C44H72N6O2 — CID 140591900

About (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate

(4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate (PubChem CID 140591900) has the molecular formula C44H72N6O2 and a molecular weight of 717.10 g/mol. Its IUPAC name is (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 140591900
• Molecular Formula: C44H72N6O2
• Molecular Weight: 717.10 g/mol
• Exact Mass: 716.57
• IUPAC Name: (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCCCCCCCN(CC)c1ccc(C2=C([O-])/C(=C3/C=C/C(=[N+](/CC)CCCCCCCCCCCCCC)N=N3)C2=O)nn1
• InChI: InChI=1S/C44H72N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-35-49(7-3)39-33-31-37(45-47-39)41-43(51)42(44(41)52)38-32-34-40(48-46-38)50(8-4)36-30-28-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-36H2,1-4H3
• InChIKey: GLSQDRWXURVCCO-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 96.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.10
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate (CID 140591900) is (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate is CCCCCCCCCCCCCCN(CC)c1ccc(C2=C([O-])/C(=C3/C=C/C(=[N+](/CC)CCCCCCCCCCCCCC)N=N3)C2=O)nn1.

What is the InChIKey of (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate?

The InChIKey is GLSQDRWXURVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-35-49(7-3)39-33-31-37(45-47-39)41-43(51)42(44(41)52)38-32-34-40(48-46-38)50(8-4)36-30-28-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-36H2,1-4H3.

What are the key properties of (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate?

(4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate has a molecular weight of 717.10 g/mol, XLogP of 11.07, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140591900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).