CID 3591028

4-(p-dihexadecylaminostyryl)-n-methylquinolinium iodide

Structural Information

Molecular Formula
C50H81N2
SMILES
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C
InChI
InChI=1S/C50H81N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-43-52(44-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48-40-37-46(38-41-48)36-39-47-42-45-51(3)50-35-31-30-34-49(47)50/h30-31,34-42,45H,4-29,32-33,43-44H2,1-3H3/q+1
InChIKey
UJDMLFHMXOIMJG-UHFFFAOYSA-N
Compound name
N,N-dihexadecyl-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

709.63995 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.64723 305.9
[M+Na]+ 732.62917 299.2
[M-H]- 708.63267 306.3
[M+NH4]+ 727.67377 302.9
[M+K]+ 748.60311 281.6
[M+H-H2O]+ 692.63721 292.1
[M+HCOO]- 754.63815 316.5
[M+CH3COO]- 768.65380 289.3
[M+Na-2H]- 730.61462 296.8
[M]+ 709.63940 314.9
[M]- 709.64050 314.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.