4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate

C18H20ClNO3 — CID 139081280

IUPAC4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate
SMILESO=C([O-])c1ccccc1.OC1(c2ccc(Cl)cc2)CC[NH2+]CC1
InChIInChI=1S/C11H14ClNO.C7H6O2/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11;8-7(9)6-4-2-1-3-5-6/h1-4,13-14H,5-8H2;1-5H,(H,8,9)
InChIKeyPVWVIBMDUWKDET-UHFFFAOYSA-N
MW333.82 g/mol
LogP0.93
Rot. Bonds2

About 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate

4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate (PubChem CID 139081280) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate.

Molecular Properties

Compound Name4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate
PubChem CID139081280
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate
SMILESO=C([O-])c1ccccc1.OC1(c2ccc(Cl)cc2)CC[NH2+]CC1
InChIInChI=1S/C11H14ClNO.C7H6O2/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11;8-7(9)6-4-2-1-3-5-6/h1-4,13-14H,5-8H2;1-5H,(H,8,9)
InChIKeyPVWVIBMDUWKDET-UHFFFAOYSA-N
XLogP0.93
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate?
The IUPAC name of 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate (CID 139081280) is 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate.
What is the SMILES notation for 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate?
The canonical SMILES for 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate is O=C([O-])c1ccccc1.OC1(c2ccc(Cl)cc2)CC[NH2+]CC1.
What is the InChIKey of 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate?
The InChIKey is PVWVIBMDUWKDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO.C7H6O2/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11;8-7(9)6-4-2-1-3-5-6/h1-4,13-14H,5-8H2;1-5H,(H,8,9).
What are the key properties of 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate?
4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate has a molecular weight of 333.82 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)piperidin-1-ium-4-ol benzoate is sourced from PubChem (CID 139081280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).