trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium

C19H22N3O2+ — CID 14802138

IUPACtrimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium
SMILESCc1ccc(C2=NN(c3cccc([N+](C)(C)C)c3)C(=O)CO2)cc1
InChIInChI=1S/C19H22N3O2/c1-14-8-10-15(11-9-14)19-20-21(18(23)13-24-19)16-6-5-7-17(12-16)22(2,3)4/h5-12H,13H2,1-4H3/q+1
InChIKeySMOBCLSKCXDFKR-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.92
Rot. Bonds3

About trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium

trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium (PubChem CID 14802138) has the molecular formula C19H22N3O2+ and a molecular weight of 324.40 g/mol. Its IUPAC name is trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium
PubChem CID14802138
Molecular FormulaC19H22N3O2+
Molecular Weight324.40 g/mol
Exact Mass324.17
IUPAC Nametrimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium
SMILESCc1ccc(C2=NN(c3cccc([N+](C)(C)C)c3)C(=O)CO2)cc1
InChIInChI=1S/C19H22N3O2/c1-14-8-10-15(11-9-14)19-20-21(18(23)13-24-19)16-6-5-7-17(12-16)22(2,3)4/h5-12H,13H2,1-4H3/q+1
InChIKeySMOBCLSKCXDFKR-UHFFFAOYSA-N
XLogP2.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium?
The IUPAC name of trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium (CID 14802138) is trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium.
What is the SMILES notation for trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium?
The canonical SMILES for trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium is Cc1ccc(C2=NN(c3cccc([N+](C)(C)C)c3)C(=O)CO2)cc1.
What is the InChIKey of trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium?
The InChIKey is SMOBCLSKCXDFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O2/c1-14-8-10-15(11-9-14)19-20-21(18(23)13-24-19)16-6-5-7-17(12-16)22(2,3)4/h5-12H,13H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium?
trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium has a molecular weight of 324.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium is sourced from PubChem (CID 14802138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).