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 249.3
[M+Na]+ 609.29482 248.1
[M-H]- 585.29832 260.3
[M+NH4]+ 604.33942 245.7
[M+K]+ 625.26876 229.3
[M+H-H2O]+ 569.30286 237.9
[M+HCOO]- 631.30380 267.2
[M+CH3COO]- 645.31945 254.1
[M+Na-2H]- 607.28027 255.1
[M]+ 586.30505 245.1
[M]- 586.30615 245.1
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.