CID 3053440

1,4-bis(naphthylmethyl)-1,4-diethylpiperazinium dichloride

Structural Information

Molecular Formula
C30H36N2
SMILES
CC[N+]1(CC[N+](CC1)(CC)CC2=CC=CC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C30H36N2/c1-3-31(23-27-15-9-13-25-11-5-7-17-29(25)27)19-21-32(4-2,22-20-31)24-28-16-10-14-26-12-6-8-18-30(26)28/h5-18H,3-4,19-24H2,1-2H3/q+2
InChIKey
OTRHLQKUAKABAO-UHFFFAOYSA-N
Compound name
1,4-diethyl-1,4-bis(naphthalen-1-ylmethyl)piperazine-1,4-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.28784 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29512 216.5
[M+Na]+ 447.27706 221.2
[M-H]- 423.28056 223.4
[M+NH4]+ 442.32166 227.8
[M+K]+ 463.25100 201.2
[M+H-H2O]+ 407.28510 206.2
[M+HCOO]- 469.28604 228.3
[M+CH3COO]- 483.30169 217.3
[M+Na-2H]- 445.26251 224.0
[M]+ 424.28729 211.4
[M]- 424.28839 211.4
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.