3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine

C21H31N2O+ — CID 7069746

IUPAC3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
SMILESCC1(C)CCC[C@@](C)(C#CC[NH+]2CCCC[C@@H]2c2cccnc2)O1
InChIInChI=1S/C21H30N2O/c1-20(2)11-7-12-21(3,24-20)13-8-16-23-15-5-4-10-19(23)18-9-6-14-22-17-18/h6,9,14,17,19H,4-5,7,10-12,15-16H2,1-3H3/p+1/t19-,21+/m1/s1
InChIKeyMGHSLDDBTFCNLI-CTNGQTDRSA-O
MW327.49 g/mol
LogP2.93
Rot. Bonds2

About 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine

3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 7069746) has the molecular formula C21H31N2O+ and a molecular weight of 327.49 g/mol. Its IUPAC name is 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
PubChem CID7069746
Molecular FormulaC21H31N2O+
Molecular Weight327.49 g/mol
Exact Mass327.24
IUPAC Name3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
SMILESCC1(C)CCC[C@@](C)(C#CC[NH+]2CCCC[C@@H]2c2cccnc2)O1
InChIInChI=1S/C21H30N2O/c1-20(2)11-7-12-21(3,24-20)13-8-16-23-15-5-4-10-19(23)18-9-6-14-22-17-18/h6,9,14,17,19H,4-5,7,10-12,15-16H2,1-3H3/p+1/t19-,21+/m1/s1
InChIKeyMGHSLDDBTFCNLI-CTNGQTDRSA-O
XLogP2.93
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 4286975
3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine
CID 7289488
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
CID 6953798
3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016665

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine (CID 7069746) is 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine is CC1(C)CCC[C@@](C)(C#CC[NH+]2CCCC[C@@H]2c2cccnc2)O1.
What is the InChIKey of 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is MGHSLDDBTFCNLI-CTNGQTDRSA-O. The full InChI is InChI=1S/C21H30N2O/c1-20(2)11-7-12-21(3,24-20)13-8-16-23-15-5-4-10-19(23)18-9-6-14-22-17-18/h6,9,14,17,19H,4-5,7,10-12,15-16H2,1-3H3/p+1/t19-,21+/m1/s1.
What are the key properties of 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine?
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine has a molecular weight of 327.49 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 7069746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).