CID 3049387

1,8-bis(4-(nonylamino)-1-pyridinium)octane dibromide

Structural Information

Molecular Formula
C36H64N4
SMILES
CCCCCCCCCNC1=CC=[N+](C=C1)CCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCCCC
InChI
InChI=1S/C36H62N4/c1-3-5-7-9-11-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-12-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2
InChIKey
SIEAFADJZVHHSU-UHFFFAOYSA-P
Compound name
N-nonyl-1-[8-[4-(nonylamino)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

552.5131 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.52038 254.1
[M+Na]+ 575.50232 250.3
[M-H]- 551.50582 253.9
[M+NH4]+ 570.54692 254.7
[M+K]+ 591.47626 230.2
[M+H-H2O]+ 535.51036 245.1
[M+HCOO]- 597.51130 269.0
[M+CH3COO]- 611.52695 250.9
[M+Na-2H]- 573.48777 254.8
[M]+ 552.51255 258.3
[M]- 552.51365 258.3
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.