4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide

C25H32ClFINO2 — CID 11671286

IUPAC4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide
SMILESCCCC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIInChI=1S/C25H32ClFNO2.HI/c1-2-3-16-28(17-4-5-24(29)20-6-12-23(27)13-7-20)18-14-25(30,15-19-28)21-8-10-22(26)11-9-21;/h6-13,30H,2-5,14-19H2,1H3;1H/q+1;/p-1
InChIKeyJZOLZUFLPKVJDH-UHFFFAOYSA-M
MW559.89 g/mol
LogP2.74
Rot. Bonds9

About 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide

4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide (PubChem CID 11671286) has the molecular formula C25H32ClFINO2 and a molecular weight of 559.89 g/mol. Its IUPAC name is 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide.

Molecular Properties

Compound Name4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide
PubChem CID11671286
Molecular FormulaC25H32ClFINO2
Molecular Weight559.89 g/mol
Exact Mass559.12
IUPAC Name4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide
SMILESCCCC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIInChI=1S/C25H32ClFNO2.HI/c1-2-3-16-28(17-4-5-24(29)20-6-12-23(27)13-7-20)18-14-25(30,15-19-28)21-8-10-22(26)11-9-21;/h6-13,30H,2-5,14-19H2,1H3;1H/q+1;/p-1
InChIKeyJZOLZUFLPKVJDH-UHFFFAOYSA-M
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.89
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide?
The IUPAC name of 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide (CID 11671286) is 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide.
What is the SMILES notation for 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide?
The canonical SMILES for 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide is CCCC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-].
What is the InChIKey of 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide?
The InChIKey is JZOLZUFLPKVJDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32ClFNO2.HI/c1-2-3-16-28(17-4-5-24(29)20-6-12-23(27)13-7-20)18-14-25(30,15-19-28)21-8-10-22(26)11-9-21;/h6-13,30H,2-5,14-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide?
4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide has a molecular weight of 559.89 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one iodide is sourced from PubChem (CID 11671286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).