3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine

C20H31N2O+ — CID 11881716

IUPAC3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
SMILESC[C@@H](CC#CC[NH+]1CCCC[C@@H]1c1cccnc1)OC(C)(C)C
InChIInChI=1S/C20H30N2O/c1-17(23-20(2,3)4)10-5-7-14-22-15-8-6-12-19(22)18-11-9-13-21-16-18/h9,11,13,16-17,19H,6,8,10,12,14-15H2,1-4H3/p+1/t17-,19+/m0/s1
InChIKeyUVYNJXMISCVARO-PKOBYXMFSA-O
MW315.48 g/mol
LogP2.79
Rot. Bonds4

About 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine

3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 11881716) has the molecular formula C20H31N2O+ and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
PubChem CID11881716
Molecular FormulaC20H31N2O+
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Name3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
SMILESC[C@@H](CC#CC[NH+]1CCCC[C@@H]1c1cccnc1)OC(C)(C)C
InChIInChI=1S/C20H30N2O/c1-17(23-20(2,3)4)10-5-7-14-22-15-8-6-12-19(22)18-11-9-13-21-16-18/h9,11,13,16-17,19H,6,8,10,12,14-15H2,1-4H3/p+1/t17-,19+/m0/s1
InChIKeyUVYNJXMISCVARO-PKOBYXMFSA-O
XLogP2.79
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 4286975
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016418
3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016550
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine (CID 11881716) is 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine is C[C@@H](CC#CC[NH+]1CCCC[C@@H]1c1cccnc1)OC(C)(C)C.
What is the InChIKey of 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is UVYNJXMISCVARO-PKOBYXMFSA-O. The full InChI is InChI=1S/C20H30N2O/c1-17(23-20(2,3)4)10-5-7-14-22-15-8-6-12-19(22)18-11-9-13-21-16-18/h9,11,13,16-17,19H,6,8,10,12,14-15H2,1-4H3/p+1/t17-,19+/m0/s1.
What are the key properties of 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine?
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine has a molecular weight of 315.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 11881716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).