4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride

C18H19ClN2O2 — CID 54698847

IUPAC4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride
SMILESCC(C)Cn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21.[Cl-]
InChIInChI=1S/C18H18N2O2.ClH/c1-13(2)12-20-15-9-5-4-8-14(15)17(21)16(18(20)22)19-10-6-3-7-11-19;/h3-11,13H,12H2,1-2H3;1H
InChIKeyWJEMXJXQIRIMJI-UHFFFAOYSA-N
MW330.81 g/mol
LogP-0.36
Rot. Bonds3

About 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride

4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride (PubChem CID 54698847) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.81 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride.

Molecular Properties

Compound Name4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride
PubChem CID54698847
Molecular FormulaC18H19ClN2O2
Molecular Weight330.81 g/mol
Exact Mass330.11
IUPAC Name4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride
SMILESCC(C)Cn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21.[Cl-]
InChIInChI=1S/C18H18N2O2.ClH/c1-13(2)12-20-15-9-5-4-8-14(15)17(21)16(18(20)22)19-10-6-3-7-11-19;/h3-11,13H,12H2,1-2H3;1H
InChIKeyWJEMXJXQIRIMJI-UHFFFAOYSA-N
XLogP-0.36
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride?
The IUPAC name of 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride (CID 54698847) is 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride.
What is the SMILES notation for 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride?
The canonical SMILES for 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride is CC(C)Cn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21.[Cl-].
What is the InChIKey of 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride?
The InChIKey is WJEMXJXQIRIMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.ClH/c1-13(2)12-20-15-9-5-4-8-14(15)17(21)16(18(20)22)19-10-6-3-7-11-19;/h3-11,13H,12H2,1-2H3;1H.
What are the key properties of 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride?
4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride has a molecular weight of 330.81 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride is sourced from PubChem (CID 54698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).