CID 120417

Piperazinium, 1,1'-octamethylenebis(4-benzyl-1,4-dimethyl-, tetraiodide

Structural Information

Molecular Formula
C34H58N4
SMILES
C[N+]1(CC[N+](CC1)(C)CC2=CC=CC=C2)CCCCCCCC[N+]3(CC[N+](CC3)(C)CC4=CC=CC=C4)C
InChI
InChI=1S/C34H58N4/c1-35(23-27-37(3,28-24-35)31-33-17-11-9-12-18-33)21-15-7-5-6-8-16-22-36(2)25-29-38(4,30-26-36)32-34-19-13-10-14-20-34/h9-14,17-20H,5-8,15-16,21-32H2,1-4H3/q+4
InChIKey
SRGCKHPUMASSHE-UHFFFAOYSA-N
Compound name
1-benzyl-4-[8-(4-benzyl-1,4-dimethylpiperazine-1,4-diium-1-yl)octyl]-1,4-dimethylpiperazine-1,4-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.4661 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.47338 234.9
[M+Na]+ 545.45532 233.0
[M-H]- 521.45882 238.4
[M+NH4]+ 540.49992 240.4
[M+K]+ 561.42926 206.5
[M+H-H2O]+ 505.46336 227.6
[M+HCOO]- 567.46430 238.3
[M+CH3COO]- 581.47995 223.6
[M+Na-2H]- 543.44077 240.5
[M]+ 522.46555 224.9
[M]- 522.46665 224.9
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.