CID 120415

1,1'-hexane-1,6-diylbis(4-benzyl-1,4-dimethylpiperazinediium) tetraiodide

Structural Information

Molecular Formula
C32H54N4
SMILES
C[N+]1(CC[N+](CC1)(C)CC2=CC=CC=C2)CCCCCC[N+]3(CC[N+](CC3)(C)CC4=CC=CC=C4)C
InChI
InChI=1S/C32H54N4/c1-33(21-25-35(3,26-22-33)29-31-15-9-7-10-16-31)19-13-5-6-14-20-34(2)23-27-36(4,28-24-34)30-32-17-11-8-12-18-32/h7-12,15-18H,5-6,13-14,19-30H2,1-4H3/q+4
InChIKey
KUGMQMIBRPWGAE-UHFFFAOYSA-N
Compound name
1-benzyl-4-[6-(4-benzyl-1,4-dimethylpiperazine-1,4-diium-1-yl)hexyl]-1,4-dimethylpiperazine-1,4-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.43484 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.44212 227.4
[M+Na]+ 517.42406 226.3
[M-H]- 493.42756 231.3
[M+NH4]+ 512.46866 233.9
[M+K]+ 533.39800 200.2
[M+H-H2O]+ 477.43210 220.4
[M+HCOO]- 539.43304 231.4
[M+CH3COO]- 553.44869 218.4
[M+Na-2H]- 515.40951 233.9
[M]+ 494.43429 216.9
[M]- 494.43539 216.9
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.