3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide

C21H37Br3N8 — CID 140852041

About 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide

3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide (PubChem CID 140852041) has the molecular formula C21H37Br3N8 and a molecular weight of 641.29 g/mol. Its IUPAC name is 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide.

Molecular Properties

• Compound Name: 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide
• PubChem CID: 140852041
• Molecular Formula: C21H37Br3N8
• Molecular Weight: 641.29 g/mol
• Exact Mass: 638.07
• IUPAC Name: 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide
• SMILES: CCN1CCN(CC)c2cc(/N=N/c3n(CCC[NH3+])cc[n+]3CCC[NH3+])ccc21.[Br-].[Br-].[Br-]
• InChI: InChI=1S/C21H35N8.3BrH/c1-3-26-13-14-27(4-2)20-17-18(7-8-19(20)26)24-25-21-28(11-5-9-22)15-16-29(21)12-6-10-23;;;/h7-8,15-17H,3-6,9-14,22-23H2,1-2H3;3*1H/q+1;;;/p-1
• InChIKey: DQXVBIXOWNJNAW-UHFFFAOYSA-M
• XLogP: -7.87
• TPSA: 95.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.29
LogP ≤ 5	-7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide?

The IUPAC name of 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide (CID 140852041) is 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide.

What is the SMILES notation for 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide?

The canonical SMILES for 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide is CCN1CCN(CC)c2cc(/N=N/c3n(CCC[NH3+])cc[n+]3CCC[NH3+])ccc21.[Br-].[Br-].[Br-].

What is the InChIKey of 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide?

The InChIKey is DQXVBIXOWNJNAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H35N8.3BrH/c1-3-26-13-14-27(4-2)20-17-18(7-8-19(20)26)24-25-21-28(11-5-9-22)15-16-29(21)12-6-10-23;;;/h7-8,15-17H,3-6,9-14,22-23H2,1-2H3;3*1H/q+1;;;/p-1.

What are the key properties of 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide?

3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide has a molecular weight of 641.29 g/mol, XLogP of -7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide is sourced from PubChem (CID 140852041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).