CID 3040964

Quinolinium, 6-amino-4-((3-amino-4-(((4-((1-ethylpyridinium-4-yl)amino)phenyl)amino)carbonyl)phenyl)amino)-1-ethyl-, diiodide

Structural Information

Molecular Formula
C31H33N7O
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)CC)N)N
InChI
InChI=1S/C31H31N7O/c1-3-37-16-13-24(14-17-37)34-22-6-8-23(9-7-22)36-31(39)26-11-10-25(20-28(26)33)35-29-15-18-38(4-2)30-12-5-21(32)19-27(29)30/h5-20H,3-4,32H2,1-2H3,(H3,33,36,39)/p+2
InChIKey
DZWPBDAZEKMKKS-UHFFFAOYSA-P
Compound name
2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.27466 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28194 229.1
[M+Na]+ 542.26388 231.8
[M-H]- 518.26738 238.7
[M+NH4]+ 537.30848 229.9
[M+K]+ 558.23782 212.9
[M+H-H2O]+ 502.27192 219.9
[M+HCOO]- 564.27286 248.0
[M+CH3COO]- 578.28851 247.2
[M+Na-2H]- 540.24933 236.9
[M]+ 519.27411 223.9
[M]- 519.27521 223.9
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.