(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate

C27H32N3O3+ — CID 134585019

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)CC(C)(C)N1O
InChIInChI=1S/C27H32N3O3/c1-26(2)17-24(18-27(3,4)30(26)32)33-25(31)23-7-5-20(6-8-23)19-29-15-11-22(12-16-29)21-9-13-28-14-10-21/h5-16,24,32H,17-19H2,1-4H3/q+1
InChIKeyWICDSXOAGMDPHV-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.65
Rot. Bonds5

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate (PubChem CID 134585019) has the molecular formula C27H32N3O3+ and a molecular weight of 446.57 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate
PubChem CID134585019
Molecular FormulaC27H32N3O3+
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)CC(C)(C)N1O
InChIInChI=1S/C27H32N3O3/c1-26(2)17-24(18-27(3,4)30(26)32)33-25(31)23-7-5-20(6-8-23)19-29-15-11-22(12-16-29)21-9-13-28-14-10-21/h5-16,24,32H,17-19H2,1-4H3/q+1
InChIKeyWICDSXOAGMDPHV-UHFFFAOYSA-N
XLogP4.65
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate (CID 134585019) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate is CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)CC(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate?
The InChIKey is WICDSXOAGMDPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O3/c1-26(2)17-24(18-27(3,4)30(26)32)33-25(31)23-7-5-20(6-8-23)19-29-15-11-22(12-16-29)21-9-13-28-14-10-21/h5-16,24,32H,17-19H2,1-4H3/q+1.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate has a molecular weight of 446.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate is sourced from PubChem (CID 134585019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).