4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline

C22H28N7+ — CID 59180987

About 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline

4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline (PubChem CID 59180987) has the molecular formula C22H28N7+ and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

• Compound Name: 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
• PubChem CID: 59180987
• Molecular Formula: C22H28N7+
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.24
• IUPAC Name: 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
• SMILES: CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)c(C)c1
• InChI: InChI=1S/C22H28N7/c1-6-29(7-2)20-12-13-21(17(3)16-20)25-23-18-8-10-19(11-9-18)24-26-22-27(4)14-15-28(22)5/h8-16H,6-7H2,1-5H3/q+1
• InChIKey: UOQLPCZRTPPQKB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 61.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline?

The IUPAC name of 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline (CID 59180987) is 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline.

What is the SMILES notation for 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline?

The canonical SMILES for 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3n(C)cc[n+]3C)cc2)c(C)c1.

What is the InChIKey of 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline?

The InChIKey is UOQLPCZRTPPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N7/c1-6-29(7-2)20-12-13-21(17(3)16-20)25-23-18-8-10-19(11-9-18)24-26-22-27(4)14-15-28(22)5/h8-16H,6-7H2,1-5H3/q+1.

What are the key properties of 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline?

4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline has a molecular weight of 390.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 59180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).