2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium

C14H22N2O — CID 59974757

IUPAC2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium
SMILESCCCCN1CCC(c2cccc[n+]2[O-])CC1
InChIInChI=1S/C14H22N2O/c1-2-3-9-15-11-7-13(8-12-15)14-6-4-5-10-16(14)17/h4-6,10,13H,2-3,7-9,11-12H2,1H3
InChIKeyZIDRQALPQPMBJE-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.30
Rot. Bonds4

About 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium

2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium (PubChem CID 59974757) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium
PubChem CID59974757
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium
SMILESCCCCN1CCC(c2cccc[n+]2[O-])CC1
InChIInChI=1S/C14H22N2O/c1-2-3-9-15-11-7-13(8-12-15)14-6-4-5-10-16(14)17/h4-6,10,13H,2-3,7-9,11-12H2,1H3
InChIKeyZIDRQALPQPMBJE-UHFFFAOYSA-N
XLogP2.30
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium (CID 59974757) is 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium is CCCCN1CCC(c2cccc[n+]2[O-])CC1.
What is the InChIKey of 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium?
The InChIKey is ZIDRQALPQPMBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-3-9-15-11-7-13(8-12-15)14-6-4-5-10-16(14)17/h4-6,10,13H,2-3,7-9,11-12H2,1H3.
What are the key properties of 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium?
2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium has a molecular weight of 234.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylpiperidin-4-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 59974757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).