CID 3049373

1,14-bis(4-(heptylamino)-1-pyridinium)tetradecane dibromide

Structural Information

Molecular Formula
C38H68N4
SMILES
CCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCC
InChI
InChI=1S/C38H66N4/c1-3-5-7-17-21-29-39-37-25-33-41(34-26-37)31-23-19-15-13-11-9-10-12-14-16-20-24-32-42-35-27-38(28-36-42)40-30-22-18-8-6-4-2/h25-28,33-36H,3-24,29-32H2,1-2H3/p+2
InChIKey
RVFHYESMLKEYRU-UHFFFAOYSA-P
Compound name
N-heptyl-1-[14-[4-(heptylamino)pyridin-1-ium-1-yl]tetradecyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

580.5444 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.55168 261.8
[M+Na]+ 603.53362 274.3
[M+NH4]+ 598.57822 267.7
[M+K]+ 619.50756 261.7
[M-H]- 579.53712 269.1
[M+Na-2H]- 601.51907 266.8
[M]+ 580.54385 266.3
[M]- 580.54495 266.3
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.