CID 6444816

Quinolinium, 6,6'-(styrene-alpha,p-diylbis(carbonylimino))bis(1-butyl-, ditosylate

Structural Information

Molecular Formula
C36H38N4O2
SMILES
CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC
InChI
InChI=1S/C36H36N4O2/c1-3-5-21-39-23-7-9-29-25-31(16-18-33(29)39)37-35(41)20-13-27-11-14-28(15-12-27)36(42)38-32-17-19-34-30(26-32)10-8-24-40(34)22-6-4-2/h7-20,23-26H,3-6,21-22H2,1-2H3/p+2/b20-13+
InChIKey
QBTPRRABMWQQLA-DEDYPNTBSA-P
Compound name
N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-enyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2995 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.30678 241.9
[M+Na]+ 581.28872 261.5
[M+NH4]+ 576.33332 249.6
[M+K]+ 597.26266 250.7
[M-H]- 557.29222 252.8
[M+Na-2H]- 579.27417 252.2
[M]+ 558.29895 248.6
[M]- 558.30005 248.6
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.