CID 209887

Pyridinium, 4,4'-(terephthaloylbis(imino-p-phenyleneimino))bis(1-propyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C36H38N6O2
SMILES
CCC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)CCC
InChI
InChI=1S/C36H36N6O2/c1-3-21-41-23-17-33(18-24-41)37-29-9-13-31(14-10-29)39-35(43)27-5-7-28(8-6-27)36(44)40-32-15-11-30(12-16-32)38-34-19-25-42(22-4-2)26-20-34/h5-20,23-26H,3-4,21-22H2,1-2H3,(H2,39,40,43,44)/p+2
InChIKey
ZVPJKPXFDJOFRL-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3056 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.31288 247.7
[M+Na]+ 609.29482 265.5
[M+NH4]+ 604.33942 254.2
[M+K]+ 625.26876 256.2
[M-H]- 585.29832 262.0
[M+Na-2H]- 607.28027 261.5
[M]+ 586.30505 254.9
[M]- 586.30615 254.9
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.