CID 3042649

4,4'-(suberoylbis(imino-p-phenyleneimino))bis(1-ethylpyridinium) dibromide

Structural Information

Molecular Formula
C34H42N6O2
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)CCCCCCC(=O)NC3=CC=C(C=C3)NC4=CC=[N+](C=C4)CC
InChI
InChI=1S/C34H40N6O2/c1-3-39-23-19-31(20-24-39)35-27-11-15-29(16-12-27)37-33(41)9-7-5-6-8-10-34(42)38-30-17-13-28(14-18-30)36-32-21-25-40(4-2)26-22-32/h11-26H,3-10H2,1-2H3,(H2,37,38,41,42)/p+2
InChIKey
CLAUMDHDOZTOEQ-UHFFFAOYSA-P
Compound name
N,N'-bis[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

566.3369 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.34418 244.7
[M+Na]+ 589.32612 242.8
[M-H]- 565.32962 252.7
[M+NH4]+ 584.37072 242.5
[M+K]+ 605.30006 224.3
[M+H-H2O]+ 549.33416 234.4
[M+HCOO]- 611.33510 262.8
[M+CH3COO]- 625.35075 251.0
[M+Na-2H]- 587.31157 250.0
[M]+ 566.33635 242.1
[M]- 566.33745 242.1
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.