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 263.9
[M+Na]+ 603.53362 258.8
[M-H]- 579.53712 263.6
[M+NH4]+ 598.57822 263.2
[M+K]+ 619.50756 239.3
[M+H-H2O]+ 563.54166 255.1
[M+HCOO]- 625.54260 276.2
[M+CH3COO]- 639.55825 257.5
[M+Na-2H]- 601.51907 261.4
[M]+ 580.54385 267.6
[M]- 580.54495 267.6
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.