1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride

C25H36ClNO2 — CID 44654845

IUPAC1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
SMILESCCCCCOc1ccc(C(O)C(C[NH+]2CCCCC2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C25H35NO2.ClH/c1-2-3-10-19-28-23-15-13-22(14-16-23)25(27)24(21-11-6-4-7-12-21)20-26-17-8-5-9-18-26;/h4,6-7,11-16,24-25,27H,2-3,5,8-10,17-20H2,1H3;1H
InChIKeyQJYBAEPZLLWZPX-UHFFFAOYSA-N
MW418.02 g/mol
LogP1.15
Rot. Bonds10

About 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride

1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride (PubChem CID 44654845) has the molecular formula C25H36ClNO2 and a molecular weight of 418.02 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
PubChem CID44654845
Molecular FormulaC25H36ClNO2
Molecular Weight418.02 g/mol
Exact Mass417.24
IUPAC Name1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
SMILESCCCCCOc1ccc(C(O)C(C[NH+]2CCCCC2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C25H35NO2.ClH/c1-2-3-10-19-28-23-15-13-22(14-16-23)25(27)24(21-11-6-4-7-12-21)20-26-17-8-5-9-18-26;/h4,6-7,11-16,24-25,27H,2-3,5,8-10,17-20H2,1H3;1H
InChIKeyQJYBAEPZLLWZPX-UHFFFAOYSA-N
XLogP1.15
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.02
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(4-butoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
CID 7336125
(1R,2R)-1-[4-(3-methylbutoxy)phenyl]-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol
CID 6961243
3-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 3326778
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
CID 171863238
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
The IUPAC name of 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride (CID 44654845) is 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride.
What is the SMILES notation for 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
The canonical SMILES for 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride is CCCCCOc1ccc(C(O)C(C[NH+]2CCCCC2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
The InChIKey is QJYBAEPZLLWZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2.ClH/c1-2-3-10-19-28-23-15-13-22(14-16-23)25(27)24(21-11-6-4-7-12-21)20-26-17-8-5-9-18-26;/h4,6-7,11-16,24-25,27H,2-3,5,8-10,17-20H2,1H3;1H.
What are the key properties of 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride?
1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride has a molecular weight of 418.02 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride is sourced from PubChem (CID 44654845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).