CID 3049376

1,12-bis(4-(heptylamino)-1-pyridinium)dodecane dibromide

Structural Information

Molecular Formula
C36H64N4
SMILES
CCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCC
InChI
InChI=1S/C36H62N4/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2
InChIKey
UMNNQTIHZOCHTM-UHFFFAOYSA-P
Compound name
N-heptyl-1-[12-[4-(heptylamino)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

552.5131 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.52038 253.1
[M+Na]+ 575.50232 266.0
[M+NH4]+ 570.54692 259.3
[M+K]+ 591.47626 253.9
[M-H]- 551.50582 260.5
[M+Na-2H]- 573.48777 258.6
[M]+ 552.51255 257.6
[M]- 552.51365 257.6
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.