CID 3049393

1,8-bis(4-(2-ethylhexylamino)-1-pyridinium)octane dibromide

Structural Information

Molecular Formula
C34H60N4
SMILES
CCCCC(CC)CNC1=CC=[N+](C=C1)CCCCCCCC[N+]2=CC=C(C=C2)NCC(CC)CCCC
InChI
InChI=1S/C34H58N4/c1-5-9-17-31(7-3)29-35-33-19-25-37(26-20-33)23-15-13-11-12-14-16-24-38-27-21-34(22-28-38)36-30-32(8-4)18-10-6-2/h19-22,25-28,31-32H,5-18,23-24,29-30H2,1-4H3/p+2
InChIKey
OIOQEZPSDPZXGZ-UHFFFAOYSA-P
Compound name
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

524.4818 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.48908 247.1
[M+Na]+ 547.47102 243.8
[M-H]- 523.47452 247.7
[M+NH4]+ 542.51562 248.8
[M+K]+ 563.44496 225.1
[M+H-H2O]+ 507.47906 239.1
[M+HCOO]- 569.48000 260.9
[M+CH3COO]- 583.49565 246.3
[M+Na-2H]- 545.45647 246.6
[M]+ 524.48125 249.5
[M]- 524.48235 249.5
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.