CID 200329

Piperazinium, 1,1'-(p-phenylenedimethylene)bis(4-benzyl-1,4-dimethyl-, tetraiodide

Structural Information

Molecular Formula
C34H50N4
SMILES
C[N+]1(CC[N+](CC1)(C)CC2=CC=C(C=C2)C[N+]3(CC[N+](CC3)(C)CC4=CC=CC=C4)C)CC5=CC=CC=C5
InChI
InChI=1S/C34H50N4/c1-35(27-31-11-7-5-8-12-31)19-23-37(3,24-20-35)29-33-15-17-34(18-16-33)30-38(4)25-21-36(2,22-26-38)28-32-13-9-6-10-14-32/h5-18H,19-30H2,1-4H3/q+4
InChIKey
RESYYYQBJIHWBL-UHFFFAOYSA-N
Compound name
1-benzyl-4-[[4-[(4-benzyl-1,4-dimethylpiperazine-1,4-diium-1-yl)methyl]phenyl]methyl]-1,4-dimethylpiperazine-1,4-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.40356 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.41084 236.5
[M+Na]+ 537.39278 236.0
[M-H]- 513.39628 243.2
[M+NH4]+ 532.43738 241.5
[M+K]+ 553.36672 209.1
[M+H-H2O]+ 497.40082 226.8
[M+HCOO]- 559.40176 240.4
[M+CH3COO]- 573.41741 221.1
[M+Na-2H]- 535.37823 242.2
[M]+ 514.40301 224.3
[M]- 514.40411 224.3
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.