[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium

C46H57N2O4+ — CID 173464858

About [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium

[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium (PubChem CID 173464858) has the molecular formula C46H57N2O4+ and a molecular weight of 701.97 g/mol. Its IUPAC name is [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium.

Molecular Properties

• Compound Name: [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
• PubChem CID: 173464858
• Molecular Formula: C46H57N2O4+
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.43
• IUPAC Name: [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
• SMILES: CCCCCCCCN(c1ccc(C)cc1)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CCCCCCCC)c4ccc(C)cc4)C=C3O)C2=O)c(O)c1
• InChI: InChI=1S/C46H56N2O4/c1-5-7-9-11-13-15-29-47(35-21-17-33(3)18-22-35)37-25-27-39(41(49)31-37)43-45(51)44(46(43)52)40-28-26-38(32-42(40)50)48(30-16-14-12-10-8-6-2)36-23-19-34(4)20-24-36/h17-28,31-32H,5-16,29-30H2,1-4H3,(H2,49,50,51,52)/p+1
• InChIKey: CWJVOEAGLFGRID-UHFFFAOYSA-O
• XLogP: 11.81
• TPSA: 84.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium?

The IUPAC name of [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium (CID 173464858) is [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium.

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

The canonical SMILES for [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium is CCCCCCCCN(c1ccc(C)cc1)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CCCCCCCC)c4ccc(C)cc4)C=C3O)C2=O)c(O)c1.

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

The InChIKey is CWJVOEAGLFGRID-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H56N2O4/c1-5-7-9-11-13-15-29-47(35-21-17-33(3)18-22-35)37-25-27-39(41(49)31-37)43-45(51)44(46(43)52)40-28-26-38(32-42(40)50)48(30-16-14-12-10-8-6-2)36-23-19-34(4)20-24-36/h17-28,31-32H,5-16,29-30H2,1-4H3,(H2,49,50,51,52)/p+1.

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

[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium has a molecular weight of 701.97 g/mol, XLogP of 11.81, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium is sourced from PubChem (CID 173464858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).