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

C44H58N3O3+ — CID 59389716

IUPAC[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate
SMILESCCCCCC[n+]1ccc(C(CC(CC(COC(=O)c2ccccc2)c2ccccc2)c2ccncc2)ON2C(C)(C)CCCC2(C)C)cc1
InChIInChI=1S/C44H58N3O3/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/h9-14,17-24,27-28,30-31,39-41H,6-8,15-16,25-26,29,32-34H2,1-5H3/q+1
InChIKeyUBFJWWHNHOMFGS-UHFFFAOYSA-N
MW676.97 g/mol
LogP10.17
Rot. Bonds17

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

[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate (PubChem CID 59389716) has the molecular formula C44H58N3O3+ and a molecular weight of 676.97 g/mol. Its IUPAC name is [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate.

Molecular Properties

Compound Name[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate
PubChem CID59389716
Molecular FormulaC44H58N3O3+
Molecular Weight676.97 g/mol
Exact Mass676.45
IUPAC Name[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate
SMILESCCCCCC[n+]1ccc(C(CC(CC(COC(=O)c2ccccc2)c2ccccc2)c2ccncc2)ON2C(C)(C)CCCC2(C)C)cc1
InChIInChI=1S/C44H58N3O3/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/h9-14,17-24,27-28,30-31,39-41H,6-8,15-16,25-26,29,32-34H2,1-5H3/q+1
InChIKeyUBFJWWHNHOMFGS-UHFFFAOYSA-N
XLogP10.17
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.97
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate?
The IUPAC name of [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate (CID 59389716) is [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate.
What is the SMILES notation for [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate?
The canonical SMILES for [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate is CCCCCC[n+]1ccc(C(CC(CC(COC(=O)c2ccccc2)c2ccccc2)c2ccncc2)ON2C(C)(C)CCCC2(C)C)cc1.
What is the InChIKey of [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate?
The InChIKey is UBFJWWHNHOMFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N3O3/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/h9-14,17-24,27-28,30-31,39-41H,6-8,15-16,25-26,29,32-34H2,1-5H3/q+1.
What are the key properties of [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate?
[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate has a molecular weight of 676.97 g/mol, XLogP of 10.17, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate is sourced from PubChem (CID 59389716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).