[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium

C47H76N3O3+ — CID 173464905

About [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium

[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium (PubChem CID 173464905) has the molecular formula C47H76N3O3+ and a molecular weight of 731.14 g/mol. Its IUPAC name is [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium.

Molecular Properties

• Compound Name: [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
• PubChem CID: 173464905
• Molecular Formula: C47H76N3O3+
• Molecular Weight: 731.14 g/mol
• Exact Mass: 730.59
• IUPAC Name: [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](CCCCCCCC)CCCCCCCC)C=N3)C2=O)c(O)c1
• InChI: InChI=1S/C47H75N3O3/c1-5-9-13-17-21-25-33-49(34-26-22-18-14-10-6-2)39-29-31-41(43(51)37-39)44-46(52)45(47(44)53)42-32-30-40(38-48-42)50(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-38H,5-28,33-36H2,1-4H3,(H,48,52,53)/p+1
• InChIKey: QPQJHLPIYICCIJ-UHFFFAOYSA-O
• XLogP: 12.84
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.14
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium?

The IUPAC name of [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium (CID 173464905) is [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium.

What is the SMILES notation for [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium?

The canonical SMILES for [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium is CCCCCCCCN(CCCCCCCC)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](CCCCCCCC)CCCCCCCC)C=N3)C2=O)c(O)c1.

What is the InChIKey of [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium?

The InChIKey is QPQJHLPIYICCIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H75N3O3/c1-5-9-13-17-21-25-33-49(34-26-22-18-14-10-6-2)39-29-31-41(43(51)37-39)44-46(52)45(47(44)53)42-32-30-40(38-48-42)50(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-38H,5-28,33-36H2,1-4H3,(H,48,52,53)/p+1.

What are the key properties of [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium?

[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium has a molecular weight of 731.14 g/mol, XLogP of 12.84, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium is sourced from PubChem (CID 173464905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).