N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide

C21H24F6N7O3+ — CID 122549869

About N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 122549869) has the molecular formula C21H24F6N7O3+ and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 122549869
• Molecular Formula: C21H24F6N7O3+
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
• SMILES: CC(=O)Nc1ccc(/N=N/c2n(CCCNC(=O)C(F)(F)F)cc[n+]2CCCNC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C21H23F6N7O3/c1-14(35)30-15-4-6-16(7-5-15)31-32-19-33(10-2-8-28-17(36)20(22,23)24)12-13-34(19)11-3-9-29-18(37)21(25,26)27/h4-7,12-13H,2-3,8-11H2,1H3,(H2,28,29,36,37)/p+1
• InChIKey: YYPIIPKWVNOBCS-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide (CID 122549869) is N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide is CC(=O)Nc1ccc(/N=N/c2n(CCCNC(=O)C(F)(F)F)cc[n+]2CCCNC(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is YYPIIPKWVNOBCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F6N7O3/c1-14(35)30-15-4-6-16(7-5-15)31-32-19-33(10-2-8-28-17(36)20(22,23)24)12-13-34(19)11-3-9-29-18(37)21(25,26)27/h4-7,12-13H,2-3,8-11H2,1H3,(H2,28,29,36,37)/p+1.

What are the key properties of N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?

N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 536.46 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122549869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).