4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline

C19H23N2+ — CID 6309969

IUPAC4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCC[n+]1ccccc1/C=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H23N2/c1-4-21-16-8-7-11-19(21)10-6-5-9-17-12-14-18(15-13-17)20(2)3/h5-16H,4H2,1-3H3/q+1
InChIKeyYOOOGFDAPYPHJI-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.79
Rot. Bonds5

About 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline

4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 6309969) has the molecular formula C19H23N2+ and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID6309969
Molecular FormulaC19H23N2+
Molecular Weight279.41 g/mol
Exact Mass279.19
IUPAC Name4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILESCC[n+]1ccccc1/C=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H23N2/c1-4-21-16-8-7-11-19(21)10-6-5-9-17-12-14-18(15-13-17)20(2)3/h5-16H,4H2,1-3H3/q+1
InChIKeyYOOOGFDAPYPHJI-UHFFFAOYSA-N
XLogP3.79
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.79
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 155451560
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
CID 139653930
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
CID 10852012
2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
CID 140696499
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline (CID 6309969) is 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline is CC[n+]1ccccc1/C=C/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is YOOOGFDAPYPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2/c1-4-21-16-8-7-11-19(21)10-6-5-9-17-12-14-18(15-13-17)20(2)3/h5-16H,4H2,1-3H3/q+1.
What are the key properties of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline?
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 279.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 6309969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).