CID 3049400

1,10-bis(4-(heptylamino)-1-pyridinium)decane dibromide

Structural Information

Molecular Formula
C34H60N4
SMILES
CCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCC
InChI
InChI=1S/C34H58N4/c1-3-5-7-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-9-10-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-8-6-4-2/h21-24,29-32H,3-20,25-28H2,1-2H3/p+2
InChIKey
NAJKKQLPYUFKIV-UHFFFAOYSA-P
Compound name
N-heptyl-1-[10-[4-(heptylamino)pyridin-1-ium-1-yl]decyl]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 245.8
[M+Na]+ 547.47102 243.0
[M-H]- 523.47452 246.1
[M+NH4]+ 542.51562 247.6
[M+K]+ 563.44496 223.3
[M+H-H2O]+ 507.47906 237.3
[M+HCOO]- 569.48000 261.4
[M+CH3COO]- 583.49565 245.3
[M+Na-2H]- 545.45647 247.6
[M]+ 524.48125 249.4
[M]- 524.48235 249.4
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.