4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline

C53H59N14+3 — CID 58671868

About 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline

4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline (PubChem CID 58671868) has the molecular formula C53H59N14+3 and a molecular weight of 892.15 g/mol. Its IUPAC name is 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline
• PubChem CID: 58671868
• Molecular Formula: C53H59N14+3
• Molecular Weight: 892.15 g/mol
• Exact Mass: 891.50
• IUPAC Name: 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline
• SMILES: Cc1ccc(C)n1-c1ccc(Nc2ccc(/N=N/c3n(CCCn4cc[n+](CCCn5cc[n+](C)c5/N=N/c5ccc(Nc6ccc(-n7c(C)ccc7C)cc6)cc5)c4)cc[n+]3C)cc2)cc1
• InChI: InChI=1S/C53H57N14/c1-40-9-10-41(2)66(40)50-25-21-46(22-26-50)54-44-13-17-48(18-14-44)56-58-52-60(5)33-37-64(52)31-7-29-62-35-36-63(39-62)30-8-32-65-38-34-61(6)53(65)59-57-49-19-15-45(16-20-49)55-47-23-27-51(28-24-47)67-42(3)11-12-43(67)4/h9-28,33-39H,7-8,29-32H2,1-6H3/q+1/p+2
• InChIKey: XOATYFMMHSOFDS-UHFFFAOYSA-P
• XLogP: 11.34
• TPSA: 109.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.15
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline?

The IUPAC name of 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline (CID 58671868) is 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline.

What is the SMILES notation for 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline?

The canonical SMILES for 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline is Cc1ccc(C)n1-c1ccc(Nc2ccc(/N=N/c3n(CCCn4cc[n+](CCCn5cc[n+](C)c5/N=N/c5ccc(Nc6ccc(-n7c(C)ccc7C)cc6)cc5)c4)cc[n+]3C)cc2)cc1.

What is the InChIKey of 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline?

The InChIKey is XOATYFMMHSOFDS-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H57N14/c1-40-9-10-41(2)66(40)50-25-21-46(22-26-50)54-44-13-17-48(18-14-44)56-58-52-60(5)33-37-64(52)31-7-29-62-35-36-63(39-62)30-8-32-65-38-34-61(6)53(65)59-57-49-19-15-45(16-20-49)55-47-23-27-51(28-24-47)67-42(3)11-12-43(67)4/h9-28,33-39H,7-8,29-32H2,1-6H3/q+1/p+2.

What are the key properties of 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline?

4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline has a molecular weight of 892.15 g/mol, XLogP of 11.34, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline is sourced from PubChem (CID 58671868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).