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

C64H91N4O4+ — CID 176545600

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

[4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium (PubChem CID 176545600) has the molecular formula C64H91N4O4+ and a molecular weight of 980.46 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium.

Molecular Properties

• Compound Name: [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium
• PubChem CID: 176545600
• Molecular Formula: C64H91N4O4+
• Molecular Weight: 980.46 g/mol
• Exact Mass: 979.70
• IUPAC Name: [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium
• SMILES: CCCCCCCC(=O)NC1=C/C(=[N+](\CCC(C)CC(C)(C)C)c2ccc(C)cc2)C=CC1=C1C(=O)C(c2ccc(N(CCC(C)CC(C)(C)C)c3ccc(C)cc3)cc2NC(=O)CCCCCCC)=C1O
• InChI: InChI=1S/C64H90N4O4/c1-13-15-17-19-21-23-57(69)65-55-41-51(67(49-29-25-45(3)26-30-49)39-37-47(5)43-63(7,8)9)33-35-53(55)59-61(71)60(62(59)72)54-36-34-52(42-56(54)66-58(70)24-22-20-18-16-14-2)68(50-31-27-46(4)28-32-50)40-38-48(6)44-64(10,11)12/h25-36,41-42,47-48H,13-24,37-40,43-44H2,1-12H3,(H2,65,66,69,70,71,72)/p+1
• InChIKey: FCZDNZLKMHVAEC-UHFFFAOYSA-O
• XLogP: 16.53
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.46
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium?

The IUPAC name of [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium (CID 176545600) is [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium.

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

The canonical SMILES for [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium is CCCCCCCC(=O)NC1=C/C(=[N+](\CCC(C)CC(C)(C)C)c2ccc(C)cc2)C=CC1=C1C(=O)C(c2ccc(N(CCC(C)CC(C)(C)C)c3ccc(C)cc3)cc2NC(=O)CCCCCCC)=C1O.

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

The InChIKey is FCZDNZLKMHVAEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H90N4O4/c1-13-15-17-19-21-23-57(69)65-55-41-51(67(49-29-25-45(3)26-30-49)39-37-47(5)43-63(7,8)9)33-35-53(55)59-61(71)60(62(59)72)54-36-34-52(42-56(54)66-58(70)24-22-20-18-16-14-2)68(50-31-27-46(4)28-32-50)40-38-48(6)44-64(10,11)12/h25-36,41-42,47-48H,13-24,37-40,43-44H2,1-12H3,(H2,65,66,69,70,71,72)/p+1.

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

[4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium has a molecular weight of 980.46 g/mol, XLogP of 16.53, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium is sourced from PubChem (CID 176545600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).