piperidin-1-ium benzoate

C12H17NO2 — CID 57350538

IUPACpiperidin-1-ium benzoate
SMILESC1CC[NH2+]CC1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C5H11N/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,9);6H,1-5H2
InChIKeyQJIJQNUQORKBKY-UHFFFAOYSA-N
MW207.27 g/mol
LogP-0.22
Rot. Bonds1

About piperidin-1-ium benzoate

piperidin-1-ium benzoate (PubChem CID 57350538) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is piperidin-1-ium benzoate.

Molecular Properties

Compound Namepiperidin-1-ium benzoate
PubChem CID57350538
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namepiperidin-1-ium benzoate
SMILESC1CC[NH2+]CC1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C5H11N/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,9);6H,1-5H2
InChIKeyQJIJQNUQORKBKY-UHFFFAOYSA-N
XLogP-0.22
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium benzoate?
The IUPAC name of piperidin-1-ium benzoate (CID 57350538) is piperidin-1-ium benzoate.
What is the SMILES notation for piperidin-1-ium benzoate?
The canonical SMILES for piperidin-1-ium benzoate is C1CC[NH2+]CC1.O=C([O-])c1ccccc1.
What is the InChIKey of piperidin-1-ium benzoate?
The InChIKey is QJIJQNUQORKBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H11N/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,9);6H,1-5H2.
What are the key properties of piperidin-1-ium benzoate?
piperidin-1-ium benzoate has a molecular weight of 207.27 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium benzoate is sourced from PubChem (CID 57350538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).