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

C21H31N2O+ — CID 7289488

IUPAC3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine
SMILESCC1(C)CCC[C@](C)(C#CC[NH+]2CCC[C@H](c3cccnc3)C2)O1
InChIInChI=1S/C21H30N2O/c1-20(2)10-6-11-21(3,24-20)12-7-15-23-14-5-9-19(17-23)18-8-4-13-22-16-18/h4,8,13,16,19H,5-6,9-11,14-15,17H2,1-3H3/p+1/t19-,21+/m0/s1
InChIKeyNUNVPUXDSPVZBU-PZJWPPBQSA-O
MW327.49 g/mol
LogP2.59
Rot. Bonds2

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

3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine (PubChem CID 7289488) has the molecular formula C21H31N2O+ and a molecular weight of 327.49 g/mol. Its IUPAC name is 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine.

Molecular Properties

Compound Name3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine
PubChem CID7289488
Molecular FormulaC21H31N2O+
Molecular Weight327.49 g/mol
Exact Mass327.24
IUPAC Name3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine
SMILESCC1(C)CCC[C@](C)(C#CC[NH+]2CCC[C@H](c3cccnc3)C2)O1
InChIInChI=1S/C21H30N2O/c1-20(2)10-6-11-21(3,24-20)12-7-15-23-14-5-9-19(17-23)18-8-4-13-22-16-18/h4,8,13,16,19H,5-6,9-11,14-15,17H2,1-3H3/p+1/t19-,21+/m0/s1
InChIKeyNUNVPUXDSPVZBU-PZJWPPBQSA-O
XLogP2.59
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 ≤ 52.59
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

3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
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
zinc;3-(1-methylpyrrolidin-2-yl)pyridine;oxygen(2-)
CID 157051312
furan;3-(1-methylpyrrolidin-2-yl)pyridine
CID 159944485
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217
3-(1-methylpiperidin-3-yl)pyridine
CID 118883076
trans-(1R,3R)-3-pyridin-3-ylcyclohexan-1-ol
CID 67133890
4-pyridin-3-ylazepane
CID 83262248

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine?
The IUPAC name of 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine (CID 7289488) is 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine.
What is the SMILES notation for 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine?
The canonical SMILES for 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine is CC1(C)CCC[C@](C)(C#CC[NH+]2CCC[C@H](c3cccnc3)C2)O1.
What is the InChIKey of 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine?
The InChIKey is NUNVPUXDSPVZBU-PZJWPPBQSA-O. The full InChI is InChI=1S/C21H30N2O/c1-20(2)10-6-11-21(3,24-20)12-7-15-23-14-5-9-19(17-23)18-8-4-13-22-16-18/h4,8,13,16,19H,5-6,9-11,14-15,17H2,1-3H3/p+1/t19-,21+/m0/s1.
What are the key properties of 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine?
3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine has a molecular weight of 327.49 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[3-[(2R)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-3-yl]pyridine is sourced from PubChem (CID 7289488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).