4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide

C19H34Cl2IN7 — CID 140900688

About 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide

4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide (PubChem CID 140900688) has the molecular formula C19H34Cl2IN7 and a molecular weight of 558.34 g/mol. Its IUPAC name is 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide.

Molecular Properties

• Compound Name: 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide
• PubChem CID: 140900688
• Molecular Formula: C19H34Cl2IN7
• Molecular Weight: 558.34 g/mol
• Exact Mass: 557.13
• IUPAC Name: 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide
• SMILES: Cn1cc[n+](C)c1/N=N/c1ccc(N(CCCC[NH3+])CCCC[NH3+])cc1.[Cl-].[Cl-].[I-]
• InChI: InChI=1S/C19H32N7.2ClH.HI/c1-24-15-16-25(2)19(24)23-22-17-7-9-18(10-8-17)26(13-5-3-11-20)14-6-4-12-21;;;/h7-10,15-16H,3-6,11-14,20-21H2,1-2H3;3*1H/q+1;;;/p-1
• InChIKey: DBTWDORFJMVIOA-UHFFFAOYSA-M
• XLogP: -7.87
• TPSA: 92.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.34
LogP ≤ 5	-7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide?

The IUPAC name of 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide (CID 140900688) is 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide.

What is the SMILES notation for 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide?

The canonical SMILES for 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide is Cn1cc[n+](C)c1/N=N/c1ccc(N(CCCC[NH3+])CCCC[NH3+])cc1.[Cl-].[Cl-].[I-].

What is the InChIKey of 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide?

The InChIKey is DBTWDORFJMVIOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32N7.2ClH.HI/c1-24-15-16-25(2)19(24)23-22-17-7-9-18(10-8-17)26(13-5-3-11-20)14-6-4-12-21;;;/h7-10,15-16H,3-6,11-14,20-21H2,1-2H3;3*1H/q+1;;;/p-1.

What are the key properties of 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide?

4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide has a molecular weight of 558.34 g/mol, XLogP of -7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide is sourced from PubChem (CID 140900688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).