3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine

C23H33N2O+ — CID 8016493

IUPAC3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
SMILESCc1ccc(C(C)C)c(OCCC[NH+]2CCCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C23H32N2O/c1-18(2)21-11-10-19(3)16-23(21)26-15-7-14-25-13-5-4-9-22(25)20-8-6-12-24-17-20/h6,8,10-12,16-18,22H,4-5,7,9,13-15H2,1-3H3/p+1/t22-/m0/s1
InChIKeyYLWNQOPFOUQOMO-QFIPXVFZSA-O
MW353.53 g/mol
LogP4.09
Rot. Bonds7

About 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine

3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 8016493) has the molecular formula C23H33N2O+ and a molecular weight of 353.53 g/mol. Its IUPAC name is 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
PubChem CID8016493
Molecular FormulaC23H33N2O+
Molecular Weight353.53 g/mol
Exact Mass353.26
IUPAC Name3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
SMILESCc1ccc(C(C)C)c(OCCC[NH+]2CCCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C23H32N2O/c1-18(2)21-11-10-19(3)16-23(21)26-15-7-14-25-13-5-4-9-22(25)20-8-6-12-24-17-20/h6,8,10-12,16-18,22H,4-5,7,9,13-15H2,1-3H3/p+1/t22-/m0/s1
InChIKeyYLWNQOPFOUQOMO-QFIPXVFZSA-O
XLogP4.09
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
CID 53347743
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2195526
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]pyridine-3-carboxamide
CID 7303331
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
(2S)-1-(dicyclohexylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 35583289
2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
CID 2182341
1-[4-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanol
CID 63651512

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine (CID 8016493) is 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine is Cc1ccc(C(C)C)c(OCCC[NH+]2CCCC[C@H]2c2cccnc2)c1.
What is the InChIKey of 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is YLWNQOPFOUQOMO-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H32N2O/c1-18(2)21-11-10-19(3)16-23(21)26-15-7-14-25-13-5-4-9-22(25)20-8-6-12-24-17-20/h6,8,10-12,16-18,22H,4-5,7,9,13-15H2,1-3H3/p+1/t22-/m0/s1.
What are the key properties of 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine has a molecular weight of 353.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 8016493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).