(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide

C17H26I2N6 — CID 87739139

About (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide

(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide (PubChem CID 87739139) has the molecular formula C17H26I2N6 and a molecular weight of 568.25 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide.

Molecular Properties

• Compound Name: (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
• PubChem CID: 87739139
• Molecular Formula: C17H26I2N6
• Molecular Weight: 568.25 g/mol
• Exact Mass: 568.03
• IUPAC Name: (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
• SMILES: Cn1cc[n+](C)c1/N=N/c1ccc(N2CC[N+](C)(C)CC2)cc1.[I-].[I-]
• InChI: InChI=1S/C17H26N6.2HI/c1-20-9-10-21(2)17(20)19-18-15-5-7-16(8-6-15)22-11-13-23(3,4)14-12-22;;/h5-10H,11-14H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: DWHIUYVJZWVFSY-UHFFFAOYSA-L
• XLogP: -3.83
• TPSA: 36.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.25
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	0
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?

The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide (CID 87739139) is (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide.

What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?

The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide is Cn1cc[n+](C)c1/N=N/c1ccc(N2CC[N+](C)(C)CC2)cc1.[I-].[I-].

What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?

The InChIKey is DWHIUYVJZWVFSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H26N6.2HI/c1-20-9-10-21(2)17(20)19-18-15-5-7-16(8-6-15)22-11-13-23(3,4)14-12-22;;/h5-10H,11-14H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?

(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide has a molecular weight of 568.25 g/mol, XLogP of -3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide is sourced from PubChem (CID 87739139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).