4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

C18H23N2+ — CID 24747991

IUPAC4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1cc(C)ccc1/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C18H23N2/c1-5-20-14-15(2)6-10-18(20)13-9-16-7-11-17(12-8-16)19(3)4/h6-14H,5H2,1-4H3/q+1
InChIKeyNKQZJNZTZBKTAK-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.54
Rot. Bonds4

About 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 24747991) has the molecular formula C18H23N2+ and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID24747991
Molecular FormulaC18H23N2+
Molecular Weight267.40 g/mol
Exact Mass267.19
IUPAC Name4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1cc(C)ccc1/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C18H23N2/c1-5-20-14-15(2)6-10-18(20)13-9-16-7-11-17(12-8-16)19(3)4/h6-14H,5H2,1-4H3/q+1
InChIKeyNKQZJNZTZBKTAK-UHFFFAOYSA-N
XLogP3.54
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.54
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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Related Compounds

4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 24747991) is 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is CC[n+]1cc(C)ccc1/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is NKQZJNZTZBKTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2/c1-5-20-14-15(2)6-10-18(20)13-9-16-7-11-17(12-8-16)19(3)4/h6-14H,5H2,1-4H3/q+1.
What are the key properties of 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 267.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 24747991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).