CID 203332

Quinolinium, 6,6'-((2-aminoterephthaloyl)diimino)bis(1-propyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C32H33N5O2
SMILES
CCC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCC)C=C4)N
InChI
InChI=1S/C32H31N5O2/c1-3-15-36-17-5-7-22-9-12-25(20-29(22)36)34-31(38)24-11-14-27(28(33)19-24)32(39)35-26-13-10-23-8-6-18-37(16-4-2)30(23)21-26/h5-14,17-21H,3-4,15-16H2,1-2H3,(H2,33,39)/p+2
InChIKey
CHPKVBPFDYPFEB-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis(1-propylquinolin-1-ium-7-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2634 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.27068 235.5
[M+Na]+ 542.25262 239.0
[M-H]- 518.25612 243.2
[M+NH4]+ 537.29722 237.8
[M+K]+ 558.22656 220.2
[M+H-H2O]+ 502.26066 226.4
[M+HCOO]- 564.26160 251.7
[M+CH3COO]- 578.27725 242.0
[M+Na-2H]- 540.23807 242.5
[M]+ 519.26285 234.1
[M]- 519.26395 234.1
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.