1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol

C15H24NO4S+ — CID 59293915

IUPAC1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol
SMILESCCC[N+]1(O)CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H24NO4S/c1-3-9-16(18)10-7-15(17,8-11-16)13-5-4-6-14(12-13)21(2,19)20/h4-6,12,17-18H,3,7-11H2,1-2H3/q+1
InChIKeyXPDXWYKMXVVYQA-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.69
Rot. Bonds4

About 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol

1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol (PubChem CID 59293915) has the molecular formula C15H24NO4S+ and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol
PubChem CID59293915
Molecular FormulaC15H24NO4S+
Molecular Weight314.43 g/mol
Exact Mass314.14
IUPAC Name1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol
SMILESCCC[N+]1(O)CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H24NO4S/c1-3-9-16(18)10-7-15(17,8-11-16)13-5-4-6-14(12-13)21(2,19)20/h4-6,12,17-18H,3,7-11H2,1-2H3/q+1
InChIKeyXPDXWYKMXVVYQA-UHFFFAOYSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol?
The IUPAC name of 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol (CID 59293915) is 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol.
What is the SMILES notation for 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol?
The canonical SMILES for 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol is CCC[N+]1(O)CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol?
The InChIKey is XPDXWYKMXVVYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4S/c1-3-9-16(18)10-7-15(17,8-11-16)13-5-4-6-14(12-13)21(2,19)20/h4-6,12,17-18H,3,7-11H2,1-2H3/q+1.
What are the key properties of 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol?
1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol has a molecular weight of 314.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(3-methylsulfonylphenyl)-1-propylpiperidin-1-ium-4-ol is sourced from PubChem (CID 59293915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).