CID 205723

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

Structural Information

Molecular Formula
C36H41N5O2
SMILES
CCCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCC)N
InChI
InChI=1S/C36H39N5O2/c1-3-5-7-19-40-21-9-11-26-23-29(14-17-33(26)40)38-35(42)28-13-16-31(32(37)25-28)36(43)39-30-15-18-34-27(24-30)12-10-22-41(34)20-8-6-4-2/h9-18,21-25H,3-8,19-20H2,1-2H3,(H2-2,37,38,39,42,43)/p+2
InChIKey
CEJLGVLXLKVRMA-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis(1-pentylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.32605 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.33333 252.4
[M+Na]+ 598.31527 253.9
[M-H]- 574.31877 259.2
[M+NH4]+ 593.35987 252.3
[M+K]+ 614.28921 234.6
[M+H-H2O]+ 558.32331 242.4
[M+HCOO]- 620.32425 267.1
[M+CH3COO]- 634.33990 252.9
[M+Na-2H]- 596.30072 257.5
[M]+ 575.32550 252.1
[M]- 575.32660 252.1
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.