[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

C60H67N4O4+ — CID 157290007

About [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (PubChem CID 157290007) has the molecular formula C60H67N4O4+ and a molecular weight of 908.22 g/mol. Its IUPAC name is [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
• PubChem CID: 157290007
• Molecular Formula: C60H67N4O4+
• Molecular Weight: 908.22 g/mol
• Exact Mass: 907.52
• IUPAC Name: [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
• SMILES: CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)C(CC)CCCC)=C1O
• InChI: InChI=1S/C60H66N4O4/c1-9-13-15-43(11-3)59(67)61-53-37-49(63(45-25-17-39(5)18-26-45)46-27-19-40(6)20-28-46)33-35-51(53)55-57(65)56(58(55)66)52-36-34-50(38-54(52)62-60(68)44(12-4)16-14-10-2)64(47-29-21-41(7)22-30-47)48-31-23-42(8)24-32-48/h17-38,43-44H,9-16H2,1-8H3,(H2,61,62,65,66,67,68)/p+1
• InChIKey: RGMRJPYFCOOFNG-UHFFFAOYSA-O
• XLogP: 14.46
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.22
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The IUPAC name of [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (CID 157290007) is [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

What is the SMILES notation for [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The canonical SMILES for [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)C(CC)CCCC)=C1O.

What is the InChIKey of [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The InChIKey is RGMRJPYFCOOFNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H66N4O4/c1-9-13-15-43(11-3)59(67)61-53-37-49(63(45-25-17-39(5)18-26-45)46-27-19-40(6)20-28-46)33-35-51(53)55-57(65)56(58(55)66)52-36-34-50(38-54(52)62-60(68)44(12-4)16-14-10-2)64(47-29-21-41(7)22-30-47)48-31-23-42(8)24-32-48/h17-38,43-44H,9-16H2,1-8H3,(H2,61,62,65,66,67,68)/p+1.

What are the key properties of [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium has a molecular weight of 908.22 g/mol, XLogP of 14.46, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is sourced from PubChem (CID 157290007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).