CID 3049389

1,12-bis(4-(2-ethylhexylamino)-1-pyridinium)dodecane dibromide

Structural Information

Molecular Formula
C38H68N4
SMILES
CCCCC(CC)CNC1=CC=[N+](C=C1)CCCCCCCCCCCC[N+]2=CC=C(C=C2)NCC(CC)CCCC
InChI
InChI=1S/C38H66N4/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3/p+2
InChIKey
XENDEFUFECTMFG-UHFFFAOYSA-P
Compound name
N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

580.5444 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.55168 261.3
[M+Na]+ 603.53362 273.1
[M+NH4]+ 598.57822 267.0
[M+K]+ 619.50756 262.2
[M-H]- 579.53712 268.2
[M+Na-2H]- 601.51907 265.7
[M]+ 580.54385 265.5
[M]- 580.54495 265.5
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.