CID 163562

Quinolinium, 1-butyl-4-(p-((p-((1-butylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide

Structural Information

Molecular Formula
C35H39N5O
SMILES
CCCC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)CCCC
InChI
InChI=1S/C35H37N5O/c1-3-5-22-39-24-19-31(20-25-39)36-28-15-17-30(18-16-28)38-35(41)27-11-13-29(14-12-27)37-33-21-26-40(23-6-4-2)34-10-8-7-9-32(33)34/h7-21,24-26H,3-6,22-23H2,1-2H3,(H,38,41)/p+2
InChIKey
BHEDBEVTRMAILO-UHFFFAOYSA-P
Compound name
N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.3155 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.32278 243.9
[M+Na]+ 568.30472 244.5
[M-H]- 544.30822 252.7
[M+NH4]+ 563.34932 243.8
[M+K]+ 584.27866 224.6
[M+H-H2O]+ 528.31276 233.2
[M+HCOO]- 590.31370 260.4
[M+CH3COO]- 604.32935 246.9
[M+Na-2H]- 566.29017 250.3
[M]+ 545.31495 241.2
[M]- 545.31605 241.2
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.