tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)

C39H54N6+6 — CID 160797453

IUPACtris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1
InChIInChI=1S/3C7H10N.3C6H8N/c3*1-2-8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7/h3*3-7H,2H2,1H3;3*2-6H,1H3/q6*+1
InChIKeySCPWAWUFTBLWCR-UHFFFAOYSA-N
MW606.90 g/mol
LogP4.52
Rot. Bonds3

About tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)

tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium) (PubChem CID 160797453) has the molecular formula C39H54N6+6 and a molecular weight of 606.90 g/mol. Its IUPAC name is tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium).

Molecular Properties

Compound Nametris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)
PubChem CID160797453
Molecular FormulaC39H54N6+6
Molecular Weight606.90 g/mol
Exact Mass606.44
IUPAC Nametris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1
InChIInChI=1S/3C7H10N.3C6H8N/c3*1-2-8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7/h3*3-7H,2H2,1H3;3*2-6H,1H3/q6*+1
InChIKeySCPWAWUFTBLWCR-UHFFFAOYSA-N
XLogP4.52
TPSA23.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.90
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 70621329
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CID 161367015
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1-methylpyridin-1-ium;tetraiodoplumbane;iodide
CID 174902688
aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
CID 123908407
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CID 23103331
1-methylpyridin-1-ium;sulfuric acid
CID 67146058
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Frequently Asked Questions

What is the IUPAC name of tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)?
The IUPAC name of tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium) (CID 160797453) is tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium).
What is the SMILES notation for tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)?
The canonical SMILES for tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium) is CC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.C[n+]1ccccc1.
What is the InChIKey of tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)?
The InChIKey is SCPWAWUFTBLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10N.3C6H8N/c3*1-2-8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7/h3*3-7H,2H2,1H3;3*2-6H,1H3/q6*+1.
What are the key properties of tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium)?
tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium) has a molecular weight of 606.90 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-ethylpyridin-1-ium);tris(1-methylpyridin-1-ium) is sourced from PubChem (CID 160797453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).