(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride

C16H19ClN2 — CID 10754838

IUPAC(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride
SMILESCN(C)/C=C/c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C16H19N2.ClH/c1-17(2)11-8-15-9-12-18(13-10-15)14-16-6-4-3-5-7-16;/h3-13H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyMAFIABMEDLNDLC-UHFFFAOYSA-M
MW274.80 g/mol
LogP-0.44
Rot. Bonds4

About (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride

(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride (PubChem CID 10754838) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride.

Molecular Properties

Compound Name(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride
PubChem CID10754838
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride
SMILESCN(C)/C=C/c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C16H19N2.ClH/c1-17(2)11-8-15-9-12-18(13-10-15)14-16-6-4-3-5-7-16;/h3-13H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyMAFIABMEDLNDLC-UHFFFAOYSA-M
XLogP-0.44
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
(E)-2-(1-ethylpyridin-1-ium-4-yl)-N,N-dimethylethenamine iodide
CID 10852014
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
bis[4-[[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]methyl]phenyl]diazene
CID 101492136
1-benzylpyridin-1-ium;ethane
CID 90840399
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-benzylpyridin-1-ium;copper
CID 175162288
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
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine
CID 11366064
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride?
The IUPAC name of (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride (CID 10754838) is (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride.
What is the SMILES notation for (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride?
The canonical SMILES for (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride is CN(C)/C=C/c1cc[n+](Cc2ccccc2)cc1.[Cl-].
What is the InChIKey of (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride?
The InChIKey is MAFIABMEDLNDLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2.ClH/c1-17(2)11-8-15-9-12-18(13-10-15)14-16-6-4-3-5-7-16;/h3-13H,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride?
(E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride has a molecular weight of 274.80 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-benzylpyridin-1-ium-4-yl)-N,N-dimethylethenamine chloride is sourced from PubChem (CID 10754838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).