N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline

C33H36N6O2 — CID 59348860

About N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline

N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline (PubChem CID 59348860) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline
• PubChem CID: 59348860
• Molecular Formula: C33H36N6O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.29
• IUPAC Name: N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline
• SMILES: CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=N/c4ccc(OCCOC)cc4)cc3)c(C)c2)cc1
• InChI: InChI=1S/C33H36N6O2/c1-5-39(6-2)31-16-11-29(12-17-31)35-37-30-15-20-33(25(3)23-30)38-36-28-9-7-26(8-10-28)24-34-27-13-18-32(19-14-27)41-22-21-40-4/h7-20,23-24H,5-6,21-22H2,1-4H3/b34-24+,37-35+,38-36+
• InChIKey: PLBISHLAJUNTPJ-DQYPGTJMSA-N
• XLogP: 9.45
• TPSA: 83.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline?

The IUPAC name of N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline (CID 59348860) is N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline.

What is the SMILES notation for N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline?

The canonical SMILES for N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=N/c4ccc(OCCOC)cc4)cc3)c(C)c2)cc1.

What is the InChIKey of N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline?

The InChIKey is PLBISHLAJUNTPJ-DQYPGTJMSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-5-39(6-2)31-16-11-29(12-17-31)35-37-30-15-20-33(25(3)23-30)38-36-28-9-7-26(8-10-28)24-34-27-13-18-32(19-14-27)41-22-21-40-4/h7-20,23-24H,5-6,21-22H2,1-4H3/b34-24+,37-35+,38-36+.

What are the key properties of N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline?

N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline has a molecular weight of 548.69 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[[4-[[4-[[4-(2-methoxyethoxy)phenyl]iminomethyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]aniline is sourced from PubChem (CID 59348860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).