1-oxido-3-piperidin-4-ylquinolin-1-ium

C14H16N2O — CID 22615509

IUPAC1-oxido-3-piperidin-4-ylquinolin-1-ium
SMILES[O-][n+]1cc(C2CCNCC2)cc2ccccc21
InChIInChI=1S/C14H16N2O/c17-16-10-13(11-5-7-15-8-6-11)9-12-3-1-2-4-14(12)16/h1-4,9-11,15H,5-8H2
InChIKeyMNYPJNWZDKELJZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.94
Rot. Bonds1

About 1-oxido-3-piperidin-4-ylquinolin-1-ium

1-oxido-3-piperidin-4-ylquinolin-1-ium (PubChem CID 22615509) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-oxido-3-piperidin-4-ylquinolin-1-ium.

Molecular Properties

Compound Name1-oxido-3-piperidin-4-ylquinolin-1-ium
PubChem CID22615509
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-oxido-3-piperidin-4-ylquinolin-1-ium
SMILES[O-][n+]1cc(C2CCNCC2)cc2ccccc21
InChIInChI=1S/C14H16N2O/c17-16-10-13(11-5-7-15-8-6-11)9-12-3-1-2-4-14(12)16/h1-4,9-11,15H,5-8H2
InChIKeyMNYPJNWZDKELJZ-UHFFFAOYSA-N
XLogP1.94
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 1-oxido-3-piperidin-4-ylquinolin-1-ium?
The IUPAC name of 1-oxido-3-piperidin-4-ylquinolin-1-ium (CID 22615509) is 1-oxido-3-piperidin-4-ylquinolin-1-ium.
What is the SMILES notation for 1-oxido-3-piperidin-4-ylquinolin-1-ium?
The canonical SMILES for 1-oxido-3-piperidin-4-ylquinolin-1-ium is [O-][n+]1cc(C2CCNCC2)cc2ccccc21.
What is the InChIKey of 1-oxido-3-piperidin-4-ylquinolin-1-ium?
The InChIKey is MNYPJNWZDKELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c17-16-10-13(11-5-7-15-8-6-11)9-12-3-1-2-4-14(12)16/h1-4,9-11,15H,5-8H2.
What are the key properties of 1-oxido-3-piperidin-4-ylquinolin-1-ium?
1-oxido-3-piperidin-4-ylquinolin-1-ium has a molecular weight of 228.30 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3-piperidin-4-ylquinolin-1-ium is sourced from PubChem (CID 22615509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).