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

C22H23ClN2 — CID 142710987

IUPAC4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
SMILESCN(C)c1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C22H23N2.ClH/c1-23(2)22-12-10-19(11-13-22)8-9-20-14-16-24(17-15-20)18-21-6-4-3-5-7-21;/h3-17H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyZIGAQPDTUQUQHK-UHFFFAOYSA-M
MW350.89 g/mol
LogP1.26
Rot. Bonds5

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

4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride (PubChem CID 142710987) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
PubChem CID142710987
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
SMILESCN(C)c1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C22H23N2.ClH/c1-23(2)22-12-10-19(11-13-22)8-9-20-14-16-24(17-15-20)18-21-6-4-3-5-7-21;/h3-17H,18H2,1-2H3;1H/q+1;/p-1
InChIKeyZIGAQPDTUQUQHK-UHFFFAOYSA-M
XLogP1.26
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 51.26
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

(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride
CID 10754838
1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 86276093
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
N,N-dimethyl-4-[(E)-2-[1-[[4-tris(trimethylsilyloxy)silylphenyl]methyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 177464933
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
N,N-dimethyl-4-[(E)-3-phenylprop-1-enyl]aniline
CID 10728588
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride?
The IUPAC name of 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride (CID 142710987) is 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride is CN(C)c1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride?
The InChIKey is ZIGAQPDTUQUQHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2.ClH/c1-23(2)22-12-10-19(11-13-22)8-9-20-14-16-24(17-15-20)18-21-6-4-3-5-7-21;/h3-17H,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride?
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride has a molecular weight of 350.89 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 142710987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).