CID 13185033

1,1'-(1,6-hexanediyl)bis(4-(3,4-dimethoxyphenyl)-2,6-diphenylpyridinium) diperchlorate

Structural Information

Molecular Formula
C56H54N2O4
SMILES
COC1=C(C=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)OC)C7=CC=CC=C7)C8=CC=CC=C8)OC
InChI
InChI=1S/C56H54N2O4/c1-59-53-31-29-45(39-55(53)61-3)47-35-49(41-21-11-7-12-22-41)57(50(36-47)42-23-13-8-14-24-42)33-19-5-6-20-34-58-51(43-25-15-9-16-26-43)37-48(38-52(58)44-27-17-10-18-28-44)46-30-32-54(60-2)56(40-46)62-4/h7-18,21-32,35-40H,5-6,19-20,33-34H2,1-4H3/q+2
InChIKey
NXQPWSDHYYVTBO-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-1-[6-[4-(3,4-dimethoxyphenyl)-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

818.4084 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.41568 330.8
[M+Na]+ 841.39762 328.3
[M-H]- 817.40112 346.3
[M+NH4]+ 836.44222 316.9
[M+K]+ 857.37156 309.5
[M+H-H2O]+ 801.40566 310.1
[M+HCOO]- 863.40660 338.6
[M+CH3COO]- 877.42225 284.7
[M+Na-2H]- 839.38307 324.4
[M]+ 818.40785 329.5
[M]- 818.40895 329.5
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.