1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate

C18H18N2O2 — CID 10494025

IUPAC1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate
SMILESCC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21
InChIInChI=1S/C18H18N2O2/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
InChIKeyVCVMSXPINPKAGZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.01
Rot. Bonds3

About 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate

1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate (PubChem CID 10494025) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate
PubChem CID10494025
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate
SMILESCC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21
InChIInChI=1S/C18H18N2O2/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
InChIKeyVCVMSXPINPKAGZ-UHFFFAOYSA-N
XLogP2.01
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
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 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate?
The IUPAC name of 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate (CID 10494025) is 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate.
What is the SMILES notation for 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate?
The canonical SMILES for 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate is CC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate?
The InChIKey is VCVMSXPINPKAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/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.
What are the key properties of 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate?
1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate has a molecular weight of 294.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-oxo-3-pyridin-1-ium-1-ylquinolin-4-olate is sourced from PubChem (CID 10494025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).