[7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium

C68H71N4O4+ — CID 159125143

About [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium

[7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium (PubChem CID 159125143) has the molecular formula C68H71N4O4+ and a molecular weight of 1008.34 g/mol. Its IUPAC name is [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium
• PubChem CID: 159125143
• Molecular Formula: C68H71N4O4+
• Molecular Weight: 1008.34 g/mol
• Exact Mass: 1007.55
• IUPAC Name: [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium
• SMILES: CCCCC(CC)C(=O)Nc1cc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2cc1C1=C(O)C(=c2cc3c(cc2NC(=O)C(CC)CCCC)=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C3)C1=O
• InChI: InChI=1S/C68H70N4O4/c1-9-13-15-47(11-3)67(75)69-61-41-51-37-57(71(53-27-17-43(5)18-28-53)54-29-19-44(6)20-30-54)35-25-49(51)39-59(61)63-65(73)64(66(63)74)60-40-50-26-36-58(38-52(50)42-62(60)70-68(76)48(12-4)16-14-10-2)72(55-31-21-45(7)22-32-55)56-33-23-46(8)24-34-56/h17-42,47-48H,9-16H2,1-8H3,(H2,69,70,73,74,75,76)/p+1
• InChIKey: LEIOMBRJIQOINQ-UHFFFAOYSA-O
• XLogP: 15.34
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.34
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium?

The IUPAC name of [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium (CID 159125143) is [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium.

What is the SMILES notation for [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium?

The canonical SMILES for [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium is CCCCC(CC)C(=O)Nc1cc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2cc1C1=C(O)C(=c2cc3c(cc2NC(=O)C(CC)CCCC)=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C3)C1=O.

What is the InChIKey of [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium?

The InChIKey is LEIOMBRJIQOINQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H70N4O4/c1-9-13-15-47(11-3)67(75)69-61-41-51-37-57(71(53-27-17-43(5)18-28-53)54-29-19-44(6)20-30-54)35-25-49(51)39-59(61)63-65(73)64(66(63)74)60-40-50-26-36-58(38-52(50)42-62(60)70-68(76)48(12-4)16-14-10-2)72(55-31-21-45(7)22-32-55)56-33-23-46(8)24-34-56/h17-42,47-48H,9-16H2,1-8H3,(H2,69,70,73,74,75,76)/p+1.

What are the key properties of [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium?

[7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium has a molecular weight of 1008.34 g/mol, XLogP of 15.34, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium is sourced from PubChem (CID 159125143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).