2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate

C39H54N6O5 — CID 135225068

About 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate

2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate (PubChem CID 135225068) has the molecular formula C39H54N6O5 and a molecular weight of 686.90 g/mol. Its IUPAC name is 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate
• PubChem CID: 135225068
• Molecular Formula: C39H54N6O5
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.42
• IUPAC Name: 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate
• SMILES: CCCCCCCCCCCCN(CCOC(=O)C(C)(C)C)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
• InChI: InChI=1S/C39H54N6O5/c1-7-8-9-10-11-12-13-14-15-16-25-44(26-27-50-38(46)39(3,4)5)33-21-17-31(18-22-33)41-43-36-28-30(2)35(29-37(36)49-6)42-40-32-19-23-34(24-20-32)45(47)48/h17-24,28-29H,7-16,25-27H2,1-6H3/b42-40+,43-41+
• InChIKey: PVUWDBSCOAXJGR-IZRQRQPJSA-N
• XLogP: 12.06
• TPSA: 131.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate (CID 135225068) is 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate is CCCCCCCCCCCCN(CCOC(=O)C(C)(C)C)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.

What is the InChIKey of 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate?

The InChIKey is PVUWDBSCOAXJGR-IZRQRQPJSA-N. The full InChI is InChI=1S/C39H54N6O5/c1-7-8-9-10-11-12-13-14-15-16-25-44(26-27-50-38(46)39(3,4)5)33-21-17-31(18-22-33)41-43-36-28-30(2)35(29-37(36)49-6)42-40-32-19-23-34(24-20-32)45(47)48/h17-24,28-29H,7-16,25-27H2,1-6H3/b42-40+,43-41+.

What are the key properties of 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate?

2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate has a molecular weight of 686.90 g/mol, XLogP of 12.06, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135225068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).