1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium

C30H36N4+2 — CID 102468298

About 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium

1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium (PubChem CID 102468298) has the molecular formula C30H36N4+2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium.

Molecular Properties

• Compound Name: 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
• PubChem CID: 102468298
• Molecular Formula: C30H36N4+2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.29
• IUPAC Name: 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
• SMILES: CCCCn1cc[n+](Cc2c3ccccc3c(C[n+]3ccn(CCCC)c3)c3ccccc23)c1
• InChI: InChI=1S/C30H36N4/c1-3-5-15-31-17-19-33(23-31)21-29-25-11-7-9-13-27(25)30(28-14-10-8-12-26(28)29)22-34-20-18-32(24-34)16-6-4-2/h7-14,17-20,23-24H,3-6,15-16,21-22H2,1-2H3/q+2
• InChIKey: SKHBACLQAGDLSD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium?

The IUPAC name of 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium (CID 102468298) is 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium.

What is the SMILES notation for 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium?

The canonical SMILES for 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium is CCCCn1cc[n+](Cc2c3ccccc3c(C[n+]3ccn(CCCC)c3)c3ccccc23)c1.

What is the InChIKey of 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium?

The InChIKey is SKHBACLQAGDLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4/c1-3-5-15-31-17-19-33(23-31)21-29-25-11-7-9-13-27(25)30(28-14-10-8-12-26(28)29)22-34-20-18-32(24-34)16-6-4-2/h7-14,17-20,23-24H,3-6,15-16,21-22H2,1-2H3/q+2.

What are the key properties of 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium?

1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium has a molecular weight of 452.65 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium is sourced from PubChem (CID 102468298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).