1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

C44H68N6+4 — CID 162703003

About 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 162703003) has the molecular formula C44H68N6+4 and a molecular weight of 681.07 g/mol. Its IUPAC name is 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 162703003
• Molecular Formula: C44H68N6+4
• Molecular Weight: 681.07 g/mol
• Exact Mass: 680.55
• IUPAC Name: 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: CCCCCCCCn1cc[n+](Cc2ccc(C[N+]34CC[N+](Cc5ccc(C[n+]6ccn(CCCCCCCC)c6)cc5)(CC3)CC4)cc2)c1
• InChI: InChI=1S/C44H68N6/c1-3-5-7-9-11-13-23-45-25-27-47(39-45)35-41-15-19-43(20-16-41)37-49-29-32-50(33-30-49,34-31-49)38-44-21-17-42(18-22-44)36-48-28-26-46(40-48)24-14-12-10-8-6-4-2/h15-22,25-28,39-40H,3-14,23-24,29-38H2,1-2H3/q+4
• InChIKey: OWZRBORYLVWHJG-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.07
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 162703003) is 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

What is the SMILES notation for 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The canonical SMILES for 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCn1cc[n+](Cc2ccc(C[N+]34CC[N+](Cc5ccc(C[n+]6ccn(CCCCCCCC)c6)cc5)(CC3)CC4)cc2)c1.

What is the InChIKey of 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The InChIKey is OWZRBORYLVWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N6/c1-3-5-7-9-11-13-23-45-25-27-47(39-45)35-41-15-19-43(20-16-41)37-49-29-32-50(33-30-49,34-31-49)38-44-21-17-42(18-22-44)36-48-28-26-46(40-48)24-14-12-10-8-6-4-2/h15-22,25-28,39-40H,3-14,23-24,29-38H2,1-2H3/q+4.

What are the key properties of 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 681.07 g/mol, XLogP of 8.04, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 162703003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).