CID 3040962

Quinolinium, 4-((3-amino-4-(((4-((1-propylpyridinium-4-yl)amino)phenyl)amino)carbonyl)phenyl)amino)-1-propyl-, diiodide

Structural Information

Molecular Formula
C33H36N6O
SMILES
CCC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)CCC)N
InChI
InChI=1S/C33H34N6O/c1-3-18-38-20-15-26(16-21-38)35-24-9-11-25(12-10-24)37-33(40)28-14-13-27(23-30(28)34)36-31-17-22-39(19-4-2)32-8-6-5-7-29(31)32/h5-17,20-23H,3-4,18-19H2,1-2H3,(H3,34,37,40)/p+2
InChIKey
UNRPTIUQCHOLKF-UHFFFAOYSA-P
Compound name
2-amino-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.29504 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.30232 236.3
[M+Na]+ 555.28426 238.0
[M-H]- 531.28776 245.6
[M+NH4]+ 550.32886 236.7
[M+K]+ 571.25820 218.5
[M+H-H2O]+ 515.29230 226.4
[M+HCOO]- 577.29324 254.1
[M+CH3COO]- 591.30889 247.0
[M+Na-2H]- 553.26971 243.5
[M]+ 532.29449 232.4
[M]- 532.29559 232.4
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.