CID 13185031

1,1'-(1,6-hexanediyl)bis(4-(4-methoxyphenyl)-2,6-diphenylpyridinium) diperchlorate

Structural Information

Molecular Formula
C54H50N2O2
SMILES
COC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)CCCCCC[N+]4=C(C=C(C=C4C5=CC=CC=C5)C6=CC=C(C=C6)OC)C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C54H50N2O2/c1-57-49-31-27-41(28-32-49)47-37-51(43-19-9-5-10-20-43)55(52(38-47)44-21-11-6-12-22-44)35-17-3-4-18-36-56-53(45-23-13-7-14-24-45)39-48(42-29-33-50(58-2)34-30-42)40-54(56)46-25-15-8-16-26-46/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3/q+2
InChIKey
SNMFYCCSWIPGRS-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.3872 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.39448 316.9
[M+Na]+ 781.37642 314.8
[M-H]- 757.37992 332.0
[M+NH4]+ 776.42102 305.3
[M+K]+ 797.35036 293.8
[M+H-H2O]+ 741.38446 297.3
[M+HCOO]- 803.38540 325.4
[M+CH3COO]- 817.40105 274.3
[M+Na-2H]- 779.36187 312.2
[M]+ 758.38665 312.3
[M]- 758.38775 312.3
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.