2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate

C25H25F3N6O7S — CID 134222535

About 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate

2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate (PubChem CID 134222535) has the molecular formula C25H25F3N6O7S and a molecular weight of 610.57 g/mol. Its IUPAC name is 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
• PubChem CID: 134222535
• Molecular Formula: C25H25F3N6O7S
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.15
• IUPAC Name: 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
• SMILES: CCN(CCOS(=O)(=O)C(F)(F)F)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
• InChI: InChI=1S/C25H25F3N6O7S/c1-4-33(13-14-41-42(37,38)25(26,27)28)19-9-5-17(6-10-19)29-31-21-15-24(40-3)22(16-23(21)39-2)32-30-18-7-11-20(12-8-18)34(35)36/h5-12,15-16H,4,13-14H2,1-3H3/b31-29+,32-30+
• InChIKey: GPSRJEGPXQJRMJ-JWTBXLROSA-N
• XLogP: 7.14
• TPSA: 157.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate?

The IUPAC name of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate (CID 134222535) is 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate.

What is the SMILES notation for 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate?

The canonical SMILES for 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate is CCN(CCOS(=O)(=O)C(F)(F)F)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.

What is the InChIKey of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate?

The InChIKey is GPSRJEGPXQJRMJ-JWTBXLROSA-N. The full InChI is InChI=1S/C25H25F3N6O7S/c1-4-33(13-14-41-42(37,38)25(26,27)28)19-9-5-17(6-10-19)29-31-21-15-24(40-3)22(16-23(21)39-2)32-30-18-7-11-20(12-8-18)34(35)36/h5-12,15-16H,4,13-14H2,1-3H3/b31-29+,32-30+.

What are the key properties of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate?

2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate has a molecular weight of 610.57 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 134222535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).