4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium

C29H53N8+3 — CID 140890689

About 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium

4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium (PubChem CID 140890689) has the molecular formula C29H53N8+3 and a molecular weight of 513.80 g/mol. Its IUPAC name is 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium.

Molecular Properties

• Compound Name: 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
• PubChem CID: 140890689
• Molecular Formula: C29H53N8+3
• Molecular Weight: 513.80 g/mol
• Exact Mass: 513.44
• IUPAC Name: 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
• SMILES: CCCCCN1CCN(CCCCC)c2cc(/N=N/c3n(CCCC[NH3+])cc[n+]3CCCC[NH3+])ccc21
• InChI: InChI=1S/C29H51N8/c1-3-5-9-17-34-21-22-35(18-10-6-4-2)28-25-26(13-14-27(28)34)32-33-29-36(19-11-7-15-30)23-24-37(29)20-12-8-16-31/h13-14,23-25H,3-12,15-22,30-31H2,1-2H3/q+1/p+2
• InChIKey: IVWNDSGGYFJUPX-UHFFFAOYSA-P
• XLogP: 4.24
• TPSA: 95.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.80
LogP ≤ 5	4.24
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': 'Aliphatic_long_chain', '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-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?

The IUPAC name of 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium (CID 140890689) is 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium.

What is the SMILES notation for 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?

The canonical SMILES for 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium is CCCCCN1CCN(CCCCC)c2cc(/N=N/c3n(CCCC[NH3+])cc[n+]3CCCC[NH3+])ccc21.

What is the InChIKey of 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?

The InChIKey is IVWNDSGGYFJUPX-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H51N8/c1-3-5-9-17-34-21-22-35(18-10-6-4-2)28-25-26(13-14-27(28)34)32-33-29-36(19-11-7-15-30)23-24-37(29)20-12-8-16-31/h13-14,23-25H,3-12,15-22,30-31H2,1-2H3/q+1/p+2.

What are the key properties of 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?

4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium has a molecular weight of 513.80 g/mol, XLogP of 4.24, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium is sourced from PubChem (CID 140890689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).