CID 205711

Quinolinium, 6,6'-(terephthaloyldiimino)bis(1-propyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C32H32N4O2
SMILES
CCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCC
InChI
InChI=1S/C32H30N4O2/c1-3-17-35-19-5-7-25-21-27(13-15-29(25)35)33-31(37)23-9-11-24(12-10-23)32(38)34-28-14-16-30-26(22-28)8-6-20-36(30)18-4-2/h5-16,19-22H,3-4,17-18H2,1-2H3/p+2
InChIKey
BWILFWOVAKCESR-UHFFFAOYSA-P
Compound name
1-N,4-N-bis(1-propylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.25253 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.25981 234.2
[M+Na]+ 527.24175 237.7
[M-H]- 503.24525 242.1
[M+NH4]+ 522.28635 237.4
[M+K]+ 543.21569 218.8
[M+H-H2O]+ 487.24979 224.9
[M+HCOO]- 549.25073 250.0
[M+CH3COO]- 563.26638 236.4
[M+Na-2H]- 525.22720 241.6
[M]+ 504.25198 233.7
[M]- 504.25308 233.7
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.