CID 3052472

1-ethyl-4-(p-(p-((1-ethylpyridinium-4-yl)amino)benzamido)anilino)quinolinium dibromide

Structural Information

Molecular Formula
C31H31N5O
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)CC
InChI
InChI=1S/C31H29N5O/c1-3-35-20-17-27(18-21-35)32-24-11-9-23(10-12-24)31(37)34-26-15-13-25(14-16-26)33-29-19-22-36(4-2)30-8-6-5-7-28(29)30/h5-22H,3-4H2,1-2H3,(H,34,37)/p+2
InChIKey
VKJUYAABYWKNBF-UHFFFAOYSA-P
Compound name
4-[(1-ethylpyridin-1-ium-4-yl)amino]-N-[4-[(1-ethylquinolin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

489.25287 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.26015 222.6
[M+Na]+ 512.24209 242.9
[M+NH4]+ 507.28669 231.6
[M+K]+ 528.21603 232.7
[M-H]- 488.24559 236.4
[M+Na-2H]- 510.22754 236.5
[M]+ 489.25232 230.3
[M]- 489.25342 230.3
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

patents stripe