1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol

C19H27N2O+ — CID 4286975

IUPAC1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESOC1(C#CC[NH+]2CCCCC2c2cccnc2)CCCCC1
InChIInChI=1S/C19H26N2O/c22-19(10-3-1-4-11-19)12-7-15-21-14-5-2-9-18(21)17-8-6-13-20-16-17/h6,8,13,16,18,22H,1-5,9-11,14-15H2/p+1
InChIKeyLAPSZKYJGURCAU-UHFFFAOYSA-O
MW299.44 g/mol
LogP1.89
Rot. Bonds2

About 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol

1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol (PubChem CID 4286975) has the molecular formula C19H27N2O+ and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
PubChem CID4286975
Molecular FormulaC19H27N2O+
Molecular Weight299.44 g/mol
Exact Mass299.21
IUPAC Name1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESOC1(C#CC[NH+]2CCCCC2c2cccnc2)CCCCC1
InChIInChI=1S/C19H26N2O/c22-19(10-3-1-4-11-19)12-7-15-21-14-5-2-9-18(21)17-8-6-13-20-16-17/h6,8,13,16,18,22H,1-5,9-11,14-15H2/p+1
InChIKeyLAPSZKYJGURCAU-UHFFFAOYSA-O
XLogP1.89
TPSA37.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
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
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
CID 7003481
3-[(2R)-1-[3-[(2S)-2,6,6-trimethyloxan-2-yl]prop-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 7069746
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
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
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The IUPAC name of 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol (CID 4286975) is 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol is OC1(C#CC[NH+]2CCCCC2c2cccnc2)CCCCC1.
What is the InChIKey of 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The InChIKey is LAPSZKYJGURCAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O/c22-19(10-3-1-4-11-19)12-7-15-21-14-5-2-9-18(21)17-8-6-13-20-16-17/h6,8,13,16,18,22H,1-5,9-11,14-15H2/p+1.
What are the key properties of 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol has a molecular weight of 299.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-pyridin-3-ylpiperidin-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 4286975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).