4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride

C17H22Cl2N2O — CID 43835692

IUPAC4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride
SMILESCl.[Cl-].c1ccc(CC[n+]2ccc(C3CCOCC3)cc2)nc1
InChIInChI=1S/C17H21N2O.2ClH/c1-2-9-18-17(3-1)6-12-19-10-4-15(5-11-19)16-7-13-20-14-8-16;;/h1-5,9-11,16H,6-8,12-14H2;2*1H/q+1;;/p-1
InChIKeyMEAHIOQMNFKESO-UHFFFAOYSA-M
MW341.28 g/mol
LogP-0.07
Rot. Bonds4

About 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride

4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride (PubChem CID 43835692) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride.

Molecular Properties

Compound Name4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride
PubChem CID43835692
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC Name4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride
SMILESCl.[Cl-].c1ccc(CC[n+]2ccc(C3CCOCC3)cc2)nc1
InChIInChI=1S/C17H21N2O.2ClH/c1-2-9-18-17(3-1)6-12-19-10-4-15(5-11-19)16-7-13-20-14-8-16;;/h1-5,9-11,16H,6-8,12-14H2;2*1H/q+1;;/p-1
InChIKeyMEAHIOQMNFKESO-UHFFFAOYSA-M
XLogP-0.07
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
CID 24844771
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CID 51073128
1-(4-cyclopropylphenyl)-2-pyridin-2-ylethanol
CID 79980417
N-(4-pyridin-2-ylbutyl)oxane-4-carboxamide
CID 118773857
2-(oxolan-3-yl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 102671285
4-(oxan-4-yl)-N-(pyridin-2-ylmethyl)butan-1-amine
CID 114190984
N-[4-(pyridin-2-ylmethylamino)phenyl]oxane-4-carboxamide
CID 112982951
(3aS,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386430
1-(oxan-4-yl)-N-(3-pyridin-2-ylpropyl)piperidine-4-carboxamide
CID 118760765
2-[(4-pyridin-4-ylpiperidin-1-yl)methyl]pyridine
CID 16667834
N-methyl-4-(oxan-4-yl)-N-(4-pyridin-2-yloxyphenyl)aniline
CID 118954660
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride?
The IUPAC name of 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride (CID 43835692) is 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride.
What is the SMILES notation for 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride?
The canonical SMILES for 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride is Cl.[Cl-].c1ccc(CC[n+]2ccc(C3CCOCC3)cc2)nc1.
What is the InChIKey of 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride?
The InChIKey is MEAHIOQMNFKESO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2O.2ClH/c1-2-9-18-17(3-1)6-12-19-10-4-15(5-11-19)16-7-13-20-14-8-16;;/h1-5,9-11,16H,6-8,12-14H2;2*1H/q+1;;/p-1.
What are the key properties of 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride?
4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride has a molecular weight of 341.28 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-1-(2-pyridin-2-ylethyl)pyridin-1-ium;chloride;hydrochloride is sourced from PubChem (CID 43835692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).