4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline

C16H21N4+ — CID 18720653

IUPAC4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline
SMILESCC[n+]1cccc(/N=N/c2ccc(N(C)C)cc2C)c1
InChIInChI=1S/C16H21N4/c1-5-20-10-6-7-14(12-20)17-18-16-9-8-15(19(3)4)11-13(16)2/h6-12H,5H2,1-4H3/q+1/b18-17+
InChIKeyCPPHASUEIATYOF-ISLYRVAYSA-N
MW269.37 g/mol
LogP3.78
Rot. Bonds4

About 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline

4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline (PubChem CID 18720653) has the molecular formula C16H21N4+ and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline.

Molecular Properties

Compound Name4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline
PubChem CID18720653
Molecular FormulaC16H21N4+
Molecular Weight269.37 g/mol
Exact Mass269.18
IUPAC Name4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline
SMILESCC[n+]1cccc(/N=N/c2ccc(N(C)C)cc2C)c1
InChIInChI=1S/C16H21N4/c1-5-20-10-6-7-14(12-20)17-18-16-9-8-15(19(3)4)11-13(16)2/h6-12H,5H2,1-4H3/q+1/b18-17+
InChIKeyCPPHASUEIATYOF-ISLYRVAYSA-N
XLogP3.78
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline?
The IUPAC name of 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline (CID 18720653) is 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline.
What is the SMILES notation for 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline?
The canonical SMILES for 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline is CC[n+]1cccc(/N=N/c2ccc(N(C)C)cc2C)c1.
What is the InChIKey of 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline?
The InChIKey is CPPHASUEIATYOF-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H21N4/c1-5-20-10-6-7-14(12-20)17-18-16-9-8-15(19(3)4)11-13(16)2/h6-12H,5H2,1-4H3/q+1/b18-17+.
What are the key properties of 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline?
4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline has a molecular weight of 269.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline is sourced from PubChem (CID 18720653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).