CID 3049385

1,6-bis(4-(octylamino)-1-pyridinium)hexane dichloride

Structural Information

Molecular Formula
C32H56N4
SMILES
CCCCCCCCNC1=CC=[N+](C=C1)CCCCCC[N+]2=CC=C(C=C2)NCCCCCCCC
InChI
InChI=1S/C32H54N4/c1-3-5-7-9-11-15-23-33-31-19-27-35(28-20-31)25-17-13-14-18-26-36-29-21-32(22-30-36)34-24-16-12-10-8-6-4-2/h19-22,27-30H,3-18,23-26H2,1-2H3/p+2
InChIKey
PHWZFRGPWJRUHR-UHFFFAOYSA-P
Compound name
N-octyl-1-[6-[4-(octylamino)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.4505 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.45778 237.4
[M+Na]+ 519.43972 235.5
[M-H]- 495.44322 238.1
[M+NH4]+ 514.48432 240.4
[M+K]+ 535.41366 216.2
[M+H-H2O]+ 479.44776 229.3
[M+HCOO]- 541.44870 253.8
[M+CH3COO]- 555.46435 239.6
[M+Na-2H]- 517.42517 240.2
[M]+ 496.44995 240.4
[M]- 496.45105 240.4
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.