4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

C17H21N2+ — CID 2957

IUPAC4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1
InChIKeyVZWMLCVBIUHDKX-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.23
Rot. Bonds4

About 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 2957) has the molecular formula C17H21N2+ and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID2957
Molecular FormulaC17H21N2+
Molecular Weight253.37 g/mol
Exact Mass253.17
IUPAC Name4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1
InChIKeyVZWMLCVBIUHDKX-UHFFFAOYSA-N
XLogP3.23
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 2957) is 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is VZWMLCVBIUHDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1.
What are the key properties of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 253.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 2957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).