1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium

C33H40ClN2O+ — CID 155789959

About 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium

1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium (PubChem CID 155789959) has the molecular formula C33H40ClN2O+ and a molecular weight of 516.15 g/mol. Its IUPAC name is 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium
• PubChem CID: 155789959
• Molecular Formula: C33H40ClN2O+
• Molecular Weight: 516.15 g/mol
• Exact Mass: 515.28
• IUPAC Name: 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium
• SMILES: C[n+]1ccn(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C33H40ClN2O/c1-35-15-16-36(23-35)14-4-2-3-5-17-37-31-12-8-27(9-13-31)32(26-6-10-30(34)11-7-26)33-28-19-24-18-25(21-28)22-29(33)20-24/h6-13,15-16,23-25,28-29H,2-5,14,17-22H2,1H3/q+1/b33-32-
• InChIKey: VLZMPTFFKZCFFX-KARKAFJISA-N
• XLogP: 7.86
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.15
LogP ≤ 5	7.86
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium?

The IUPAC name of 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium (CID 155789959) is 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium.

What is the SMILES notation for 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium?

The canonical SMILES for 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium is C[n+]1ccn(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(Cl)cc3)cc2)c1.

What is the InChIKey of 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium?

The InChIKey is VLZMPTFFKZCFFX-KARKAFJISA-N. The full InChI is InChI=1S/C33H40ClN2O/c1-35-15-16-36(23-35)14-4-2-3-5-17-37-31-12-8-27(9-13-31)32(26-6-10-30(34)11-7-26)33-28-19-24-18-25(21-28)22-29(33)20-24/h6-13,15-16,23-25,28-29H,2-5,14,17-22H2,1H3/q+1/b33-32-.

What are the key properties of 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium?

1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium has a molecular weight of 516.15 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-adamantylidene-(4-chlorophenyl)methyl]phenoxy]hexyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 155789959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).