CID 3040970

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

Structural Information

Molecular Formula
C33H37N7O
SMILES
CCC[N+]1=CC=C(C=C1)NC2=C(C=C(C=C2)NC(=O)C3=C(C=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)CCC)N)N
InChI
InChI=1S/C33H35N7O/c1-3-16-39-18-13-23(14-19-39)36-31-12-10-25(22-29(31)35)38-33(41)26-11-9-24(21-28(26)34)37-30-15-20-40(17-4-2)32-8-6-5-7-27(30)32/h5-15,18-22H,3-4,16-17,35H2,1-2H3,(H3,34,38,41)/p+2
InChIKey
FYPORBCFTCKSTD-UHFFFAOYSA-P
Compound name
2-amino-N-[3-amino-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

547.30597 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.31325 237.0
[M+Na]+ 570.29519 238.8
[M-H]- 546.29869 246.3
[M+NH4]+ 565.33979 236.7
[M+K]+ 586.26913 219.6
[M+H-H2O]+ 530.30323 227.4
[M+HCOO]- 592.30417 255.2
[M+CH3COO]- 606.31982 252.7
[M+Na-2H]- 568.28064 243.9
[M]+ 547.30542 232.4
[M]- 547.30652 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.