1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate

C81H109BrN5O6+ — CID 91069068

About 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate

1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate (PubChem CID 91069068) has the molecular formula C81H109BrN5O6+ and a molecular weight of 1328.70 g/mol. Its IUPAC name is 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate.

Molecular Properties

• Compound Name: 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate
• PubChem CID: 91069068
• Molecular Formula: C81H109BrN5O6+
• Molecular Weight: 1328.70 g/mol
• Exact Mass: 1326.76
• IUPAC Name: 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate
• SMILES: CC1(C)CCCC(C)(C)N1OC(CC(COC(=O)c1ccccc1)c1ccccc1)c1ccncc1.CCCCCCBr.CCCCCC[n+]1ccc(C(CC(CC(COC(=O)c2ccccc2)c2ccccc2)c2ccncc2)ON2C(C)(C)CCCC2(C)C)cc1
• InChI: InChI=1S/C44H58N3O3.C31H38N2O3.C6H13Br/c1-6-7-8-15-29-46-30-23-37(24-31-46)41(50-47-43(2,3)25-16-26-44(47,4)5)33-39(36-21-27-45-28-22-36)32-40(35-17-11-9-12-18-35)34-49-42(48)38-19-13-10-14-20-38;1-30(2)18-11-19-31(3,4)33(30)36-28(25-16-20-32-21-17-25)22-27(24-12-7-5-8-13-24)23-35-29(34)26-14-9-6-10-15-26;1-2-3-4-5-6-7/h9-14,17-24,27-28,30-31,39-41H,6-8,15-16,25-26,29,32-34H2,1-5H3;5-10,12-17,20-21,27-28H,11,18-19,22-23H2,1-4H3;2-6H2,1H3/q+1
• InChIKey: FPPBJOSJZUQRGA-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 107.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.70
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?

The IUPAC name of 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate (CID 91069068) is 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate.

What is the SMILES notation for 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?

The canonical SMILES for 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate is CC1(C)CCCC(C)(C)N1OC(CC(COC(=O)c1ccccc1)c1ccccc1)c1ccncc1.CCCCCCBr.CCCCCC[n+]1ccc(C(CC(CC(COC(=O)c2ccccc2)c2ccccc2)c2ccncc2)ON2C(C)(C)CCCC2(C)C)cc1.

What is the InChIKey of 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?

The InChIKey is FPPBJOSJZUQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N3O3.C31H38N2O3.C6H13Br/c1-6-7-8-15-29-46-30-23-37(24-31-46)41(50-47-43(2,3)25-16-26-44(47,4)5)33-39(36-21-27-45-28-22-36)32-40(35-17-11-9-12-18-35)34-49-42(48)38-19-13-10-14-20-38;1-30(2)18-11-19-31(3,4)33(30)36-28(25-16-20-32-21-17-25)22-27(24-12-7-5-8-13-24)23-35-29(34)26-14-9-6-10-15-26;1-2-3-4-5-6-7/h9-14,17-24,27-28,30-31,39-41H,6-8,15-16,25-26,29,32-34H2,1-5H3;5-10,12-17,20-21,27-28H,11,18-19,22-23H2,1-4H3;2-6H2,1H3/q+1;;.

What are the key properties of 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate?

1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate has a molecular weight of 1328.70 g/mol, XLogP of 20.26, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate is sourced from PubChem (CID 91069068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).