4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate

C36H49N11O4S+2 — CID 158737191

About 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate (PubChem CID 158737191) has the molecular formula C36H49N11O4S+2 and a molecular weight of 731.93 g/mol. Its IUPAC name is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate.

Molecular Properties

• Compound Name: 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate
• PubChem CID: 158737191
• Molecular Formula: C36H49N11O4S+2
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.37
• IUPAC Name: 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate
• SMILES: CS(=O)(=O)O[O-].Cn1cc[n+](C)c1/N=N/c1ccc(NCCCCCCn2cc[n+](CCCNc3ccc(/N=N/c4cc[n+](C)cc4)cc3)c2)cc1
• InChI: InChI=1S/C35H44N11.CH4O4S/c1-42-23-17-34(18-24-42)39-38-32-13-9-31(10-14-32)37-20-8-22-46-28-27-45(29-46)21-7-5-4-6-19-36-30-11-15-33(16-12-30)40-41-35-43(2)25-26-44(35)3;1-6(3,4)5-2/h9-18,23-29H,4-8,19-22H2,1-3H3;2H,1H3/q+1;/p+1
• InChIKey: ILVDEKYDSLYMBS-UHFFFAOYSA-O
• XLogP: 5.01
• TPSA: 161.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate?

The IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate (CID 158737191) is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate.

What is the SMILES notation for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate?

The canonical SMILES for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate is CS(=O)(=O)O[O-].Cn1cc[n+](C)c1/N=N/c1ccc(NCCCCCCn2cc[n+](CCCNc3ccc(/N=N/c4cc[n+](C)cc4)cc3)c2)cc1.

What is the InChIKey of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate?

The InChIKey is ILVDEKYDSLYMBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N11.CH4O4S/c1-42-23-17-34(18-24-42)39-38-32-13-9-31(10-14-32)37-20-8-22-46-28-27-45(29-46)21-7-5-4-6-19-36-30-11-15-33(16-12-30)40-41-35-43(2)25-26-44(35)3;1-6(3,4)5-2/h9-18,23-29H,4-8,19-22H2,1-3H3;2H,1H3/q+1;/p+1.

What are the key properties of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate?

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate has a molecular weight of 731.93 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate is sourced from PubChem (CID 158737191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).