3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine

C17H25N2+ — CID 7069756

IUPAC3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
SMILESCCCCC#CC[NH+]1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C17H24N2/c1-2-3-4-5-7-13-19-14-8-6-11-17(19)16-10-9-12-18-15-16/h9-10,12,15,17H,2-4,6,8,11,13-14H2,1H3/p+1/t17-/m1/s1
InChIKeyIHUGHGYLIPFFKV-QGZVFWFLSA-O
MW257.40 g/mol
LogP2.39
Rot. Bonds4

About 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine

3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine (PubChem CID 7069756) has the molecular formula C17H25N2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
PubChem CID7069756
Molecular FormulaC17H25N2+
Molecular Weight257.40 g/mol
Exact Mass257.20
IUPAC Name3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
SMILESCCCCC#CC[NH+]1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C17H24N2/c1-2-3-4-5-7-13-19-14-8-6-11-17(19)16-10-9-12-18-15-16/h9-10,12,15,17H,2-4,6,8,11,13-14H2,1H3/p+1/t17-/m1/s1
InChIKeyIHUGHGYLIPFFKV-QGZVFWFLSA-O
XLogP2.39
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
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-hept-2-ynylpiperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine (CID 7069756) is 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine is CCCCC#CC[NH+]1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine?
The InChIKey is IHUGHGYLIPFFKV-QGZVFWFLSA-O. The full InChI is InChI=1S/C17H24N2/c1-2-3-4-5-7-13-19-14-8-6-11-17(19)16-10-9-12-18-15-16/h9-10,12,15,17H,2-4,6,8,11,13-14H2,1H3/p+1/t17-/m1/s1.
What are the key properties of 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine?
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine has a molecular weight of 257.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 7069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).