6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium

C16H18N2O+2 — CID 170528385

IUPAC6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium
SMILESCCc1ccc2c(c1)oc(-c1cccc[n+]1C)[n+]2C
InChIInChI=1S/C16H18N2O/c1-4-12-8-9-13-15(11-12)19-16(18(13)3)14-7-5-6-10-17(14)2/h5-11H,4H2,1-3H3/q+2
InChIKeyPTODOGFYLIFDKZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.31
Rot. Bonds2

About 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium

6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium (PubChem CID 170528385) has the molecular formula C16H18N2O+2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium
PubChem CID170528385
Molecular FormulaC16H18N2O+2
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium
SMILESCCc1ccc2c(c1)oc(-c1cccc[n+]1C)[n+]2C
InChIInChI=1S/C16H18N2O/c1-4-12-8-9-13-15(11-12)19-16(18(13)3)14-7-5-6-10-17(14)2/h5-11H,4H2,1-3H3/q+2
InChIKeyPTODOGFYLIFDKZ-UHFFFAOYSA-N
XLogP2.31
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium with MolForge

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Related Compounds

3-ethyldibenzofuran
CID 58510747
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
4-(methoxymethyl)-1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 169313124
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632
2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
CID 154616058
1,7-diethyldibenzofuran
CID 135251716
2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615251

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium?
The IUPAC name of 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium (CID 170528385) is 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium.
What is the SMILES notation for 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium?
The canonical SMILES for 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium is CCc1ccc2c(c1)oc(-c1cccc[n+]1C)[n+]2C.
What is the InChIKey of 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium?
The InChIKey is PTODOGFYLIFDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-4-12-8-9-13-15(11-12)19-16(18(13)3)14-7-5-6-10-17(14)2/h5-11H,4H2,1-3H3/q+2.
What are the key properties of 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium?
6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium has a molecular weight of 254.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-2-(1-methylpyridin-1-ium-2-yl)-1,3-benzoxazol-3-ium is sourced from PubChem (CID 170528385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).