CID 205725

Quinolinium, 6,6'-(p-phenylenebis(methylenecarbonylimino))bis(1-butyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C36H40N4O2
SMILES
CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)CC3=CC=C(C=C3)CC(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC
InChI
InChI=1S/C36H38N4O2/c1-3-5-19-39-21-7-9-29-25-31(15-17-33(29)39)37-35(41)23-27-11-13-28(14-12-27)24-36(42)38-32-16-18-34-30(26-32)10-8-22-40(34)20-6-4-2/h7-18,21-22,25-26H,3-6,19-20,23-24H2,1-2H3/p+2
InChIKey
RVPPHZBIEROQSM-UHFFFAOYSA-P
Compound name
N-(1-butylquinolin-1-ium-6-yl)-2-[4-[2-[(1-butylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3151 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.32238 243.2
[M+Na]+ 583.30432 262.8
[M+NH4]+ 578.34892 251.1
[M+K]+ 599.27826 252.0
[M-H]- 559.30782 254.3
[M+Na-2H]- 581.28977 253.6
[M]+ 560.31455 250.0
[M]- 560.31565 250.0
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.