CID 3049383

1,8-bis(4-(octylamino)-1-pyridinium)octane dichloride

Structural Information

Molecular Formula
C34H60N4
SMILES
CCCCCCCCNC1=CC=[N+](C=C1)CCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCCC
InChI
InChI=1S/C34H58N4/c1-3-5-7-9-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-10-8-6-4-2/h21-24,29-32H,3-20,25-28H2,1-2H3/p+2
InChIKey
QZUWOCHWDWBFLI-UHFFFAOYSA-P
Compound name
N-octyl-1-[8-[4-(octylamino)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

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.48908 244.3
[M+Na]+ 547.47102 257.6
[M+NH4]+ 542.51562 250.9
[M+K]+ 563.44496 246.0
[M-H]- 523.47452 251.8
[M+Na-2H]- 545.45647 250.4
[M]+ 524.48125 249.0
[M]- 524.48235 249.0
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.