1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one

C18H19N2O2+ — CID 54689721

IUPAC1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one
SMILESCCCCn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C18H18N2O2/c1-2-3-13-20-15-10-6-5-9-14(15)17(21)16(18(20)22)19-11-7-4-8-12-19/h4-12H,2-3,13H2,1H3/p+1
InChIKeyLJIZZNDONXBYHB-UHFFFAOYSA-O
MW295.36 g/mol
LogP2.78
Rot. Bonds4

About 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one

1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one (PubChem CID 54689721) has the molecular formula C18H19N2O2+ and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one
PubChem CID54689721
Molecular FormulaC18H19N2O2+
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one
SMILESCCCCn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C18H18N2O2/c1-2-3-13-20-15-10-6-5-9-14(15)17(21)16(18(20)22)19-11-7-4-8-12-19/h4-12H,2-3,13H2,1H3/p+1
InChIKeyLJIZZNDONXBYHB-UHFFFAOYSA-O
XLogP2.78
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.78
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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Related Compounds

4-hydroxy-1-(2-methylpropyl)-3-pyridin-1-ium-1-ylquinolin-2-one chloride
CID 54698847
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
CID 54711057
2-(1-butyl-4-hydroxy-2-oxoquinolin-3-yl)-3H-quinazolin-4-one
CID 135400710
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
4-hydroxy-1,3-dipropylquinolin-2-one
CID 54703043
1-hexyl-4-hydroxy-3-prop-2-enoxyquinolin-2-one
CID 54732900
1-butyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide
CID 54687870
4-hydroxy-2-oxo-1-pentyl-N-(1-phenylethyl)quinoline-3-carboxamide
CID 54687736
3-acetyl-4-hydroxy-1-propylquinolin-2-one
CID 54711259
5-butylbenzo[k]phenanthridin-6-one
CID 46885584

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one?
The IUPAC name of 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one (CID 54689721) is 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one?
The canonical SMILES for 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one is CCCCn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one?
The InChIKey is LJIZZNDONXBYHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O2/c1-2-3-13-20-15-10-6-5-9-14(15)17(21)16(18(20)22)19-11-7-4-8-12-19/h4-12H,2-3,13H2,1H3/p+1.
What are the key properties of 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one?
1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one has a molecular weight of 295.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3-pyridin-1-ium-1-ylquinolin-2-one is sourced from PubChem (CID 54689721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).