2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole

C19H15N2O+ — CID 6611621

IUPAC2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole
SMILESC[n+]1ccc(-c2ncc(-c3ccccc3)o2)c2ccccc21
InChIInChI=1S/C19H15N2O/c1-21-12-11-16(15-9-5-6-10-17(15)21)19-20-13-18(22-19)14-7-3-2-4-8-14/h2-13H,1H3/q+1
InChIKeyKWZRLCOQRZYWIZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.99
Rot. Bonds2

About 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole

2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole (PubChem CID 6611621) has the molecular formula C19H15N2O+ and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole
PubChem CID6611621
Molecular FormulaC19H15N2O+
Molecular Weight287.34 g/mol
Exact Mass287.12
IUPAC Name2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole
SMILESC[n+]1ccc(-c2ncc(-c3ccccc3)o2)c2ccccc21
InChIInChI=1S/C19H15N2O/c1-21-12-11-16(15-9-5-6-10-17(15)21)19-20-13-18(22-19)14-7-3-2-4-8-14/h2-13H,1H3/q+1
InChIKeyKWZRLCOQRZYWIZ-UHFFFAOYSA-N
XLogP3.99
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
The IUPAC name of 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole (CID 6611621) is 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole is C[n+]1ccc(-c2ncc(-c3ccccc3)o2)c2ccccc21.
What is the InChIKey of 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
The InChIKey is KWZRLCOQRZYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2O/c1-21-12-11-16(15-9-5-6-10-17(15)21)19-20-13-18(22-19)14-7-3-2-4-8-14/h2-13H,1H3/q+1.
What are the key properties of 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole?
2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole has a molecular weight of 287.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole is sourced from PubChem (CID 6611621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).