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

C27H32ClN3O3 — CID 134585018

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride
SMILESCC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)CC(C)(C)N1O.[Cl-]
InChIInChI=1S/C27H32N3O3.ClH/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;1H/q+1;/p-1
InChIKeyFUUCNHYVRXWFJN-UHFFFAOYSA-M
MW482.02 g/mol
LogP1.66
Rot. Bonds5

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

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride (PubChem CID 134585018) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 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 chloride.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride
PubChem CID134585018
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride
SMILESCC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)CC(C)(C)N1O.[Cl-]
InChIInChI=1S/C27H32N3O3.ClH/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;1H/q+1;/p-1
InChIKeyFUUCNHYVRXWFJN-UHFFFAOYSA-M
XLogP1.66
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 51.66
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 chloride?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride (CID 134585018) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride.
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 chloride?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride is CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4ccncc4)cc3)cc2)CC(C)(C)N1O.[Cl-].
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 chloride?
The InChIKey is FUUCNHYVRXWFJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N3O3.ClH/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;1H/q+1;/p-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 chloride?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoate chloride has a molecular weight of 482.02 g/mol, XLogP of 1.66, 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 chloride is sourced from PubChem (CID 134585018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).