3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate

C15H22NO3+ — CID 7221439

IUPAC3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate
SMILESO=C(OCCC[NH+]1CCCCC1)c1ccc(O)cc1
InChIInChI=1S/C15H21NO3/c17-14-7-5-13(6-8-14)15(18)19-12-4-11-16-9-2-1-3-10-16/h5-8,17H,1-4,9-12H2/p+1
InChIKeyWKTCJTFPBXLSCO-UHFFFAOYSA-O
MW264.34 g/mol
LogP1.01
Rot. Bonds5

About 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate

3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate (PubChem CID 7221439) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate
PubChem CID7221439
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate
SMILESO=C(OCCC[NH+]1CCCCC1)c1ccc(O)cc1
InChIInChI=1S/C15H21NO3/c17-14-7-5-13(6-8-14)15(18)19-12-4-11-16-9-2-1-3-10-16/h5-8,17H,1-4,9-12H2/p+1
InChIKeyWKTCJTFPBXLSCO-UHFFFAOYSA-O
XLogP1.01
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate?
The IUPAC name of 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate (CID 7221439) is 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate.
What is the SMILES notation for 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate?
The canonical SMILES for 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate is O=C(OCCC[NH+]1CCCCC1)c1ccc(O)cc1.
What is the InChIKey of 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate?
The InChIKey is WKTCJTFPBXLSCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3/c17-14-7-5-13(6-8-14)15(18)19-12-4-11-16-9-2-1-3-10-16/h5-8,17H,1-4,9-12H2/p+1.
What are the key properties of 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate?
3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate has a molecular weight of 264.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-ylpropyl 4-hydroxybenzoate is sourced from PubChem (CID 7221439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).