CAS 2156-29-8|2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide|2-[4-(二甲氨基)苯乙烯基]-1-甲基吡啶碘|2-Di-1-ASP|2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-iu...

General Information

Structure

Molecular Formula

C₁₆H₁₉IN₂

Molecular Mass

366.23993

Exact Mass

366.05929662

Charge

InChI

InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1

InChIKey

XPOIQAIBZGSIDD-UHFFFAOYSA-M

Canonic Smiles

C[n+]1ccccc1/C=C/c1ccc(cc1)N(C)C.[I-]

Isomeric Smiles

C[n+]1ccccc1/C=C/c1ccc(cc1)N(C)C.[I-]

Calculated Properties

JChem

LogD (pH = 7.4)

-0.97

LogD (pH = 5.5)

-1.04

Log P

-0.97

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.71

Polar Surface Area

7.12

Polarizability

29.04

Molar Refractivity

79.74

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide daspi

Synonyms

2-[4-(二甲氨基)苯乙烯基]-1-甲基吡啶碘2-Di-1-ASP2-[4-(Dimethylamino)styryl]-1-methylpyridinium iodide2-Di-1-ASP2M2PM2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide2-(4-(dimethylamino)styryl)-1-methylpyridinium2-[4-(dimethylamino)styryl]-1-methylpyridinium iodideDASPI

IUPAC name

2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide 2-[(1E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide

Names and Identifiers

Registration numbers

Beilstein Number

CAS Number

EC Number

MDL Number

PubChem SID

248569311622263902486457656464205